Home Structure This Compound
loading

Structure & Deep Data of Trimetrexate (C19H23N5O3)

Identification of Trimetrexate Chemical Compound

2D chemical structure image of trimetrexate
Chemical Formula C19H23N5O3
Molecular Weight 369.41762 g/mol
IUPAC Name 5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}quinazoline-2,4-diamine
SMILES String COc3cc(NCc2ccc1nc(N)nc(N)c1c2C)cc(OC)c3OC
InChI InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
InChIKey NOYPYLRCIDNJJB-UHFFFAOYSA-N

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The trimetrexate molecule contains a total of 52 bond(s). There are 29 non-H bond(s), 17 multiple bond(s), 6 rotatable bond(s), 17 aromatic bond(s), 3 six-membered ring(s), 1 ten-membered ring(s), 2 primary amine(s) (aromatic), 1 secondary amine(s) (aromatic), 3 ether(s) (aromatic), and 1 Pyrimidine(s). Images of the chemical structure of trimetrexate are given below:

2D chemical structure image of trimetrexate
2-dimensional (2D) chemical structure image of trimetrexate
3D chemical structure image of trimetrexate
3-dimensional (3D) chemical structure image of trimetrexate

The 2D chemical structure image of trimetrexate is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of trimetrexate are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of trimetrexate is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of trimetrexate. Download structure data file (SDF/MOL) file of this compound.


chemical table area

loading image

Interactive 3D Visualization

For a better understanding of the chemical structure, an interactive 3D visualization of trimetrexate is provided here.

The trimetrexate molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the trimetrexate molecule can be increased or decreased by scrolling the mouse wheel.

The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of trimetrexate can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.


Search Another Chemical Structure

Enter another compound to search for chemical structure:

Input a chemical compound consisting of C, H, N, O, S, F, Cl, Br, I, Si, P, and/or As atom(s)

Input example for Ethanol:

  • Name: ethanol
  • CAS #: 64-17-5
  • Formula: C2H5OH
  • Smiles: CCO
  • InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
  • InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N

Deep Data Application Examples

Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:

Additional Information for Identifying Trimetrexate Molecule

  • SMILES (Simplified Molecular-Input Line-Entry System) string of trimetrexate

    The SMILES string of trimetrexate is COc3cc(NCc2ccc1nc(N)nc(N)c1c2C)cc(OC)c3OC, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the trimetrexate.

  • Structure Data File (SDF/MOL File) of trimetrexate

    The structure data file (SDF/MOL File) of trimetrexate is available for download in the SDF page of trimetrexate, which provides the information about the atoms, bonds, connectivity and coordinates of trimetrexate. The trimetrexate structure data file can be imported to most of the cheminformatics software systems and applications.

  • Chemical formula of trimetrexate

    The molecular formula of trimetrexate is available in chemical formula page of trimetrexate, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

  • Molecular weight of trimetrexate

    The molecular weight of trimetrexate is available in molecular weight page of trimetrexate, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.

  • Other names (synonyms) or registry numbers of trimetrexate

    The trimetrexate compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of trimetrexate including the various registry numbers, if available:

    • Neutrexinreg
    • 2,4-Quinazolinediamine,5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]-
    • 2,4-diamino-5-methyl-6-[(3,4,5-trimethoxyphenylamino)methyl]quinazoline
    • 2, 5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]-
    • BDBM18268
    • GTPL7613
    • Neutrexin Pws IV 25mg/vial
    • 5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]quinazoline-2,4-diamine
    • Trimetrexate [USAN:INN:BAN]
    • Trimetrexate Hydrate
    • 5-methyl-6-({[3,4,5-tris(methyloxy)phenyl]amino}methyl)quinazoline-2,4-diamine
    • 6-[((3,4,5-Trimethoxyphenyl)amino)methyl]-5-methyl-2,4-quinazolinediamine
    • 2,4-Quinazolinediamine, 5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]-
    • 2,4-diamino-5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline
    • D06238
    • 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine
    • 5-Methyl-6-(((3,4,5-trimethoxyphenyl)amino)methyl)-2,4-quinazolinediamine
    • 2,4-Quinazolinediamine, 5-methyl-6-(((3,4,5-trimethoxyphenyl)amino)methyl)-
    • 2,4-Diamino-5-methyl-6-((3,4,5-trimethoxyanilino)methyl)quinazoline
    • BIDD:GT0129
    • Trimetrexate (USAN/INN)
    • UPN4ITI8T4
    • C19H23N5O3
    • Trimetrexate [USAN:BAN:INN]
    • JB 11
    • TMQ
    • Trimetrexato [INN-Spanish]
    • Trimetrexatum [INN-Latin]
    • 52128-35-5
    • Jb-11
    • Trimetrexatum
    • Trimetrexato
    • trimetrexate

Trimetrexate Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of trimetrexate?
C19H23N5O3
How many atoms and what are the elements included the trimetrexate molecule?
50 atom(s) - 23 Hydrogen atom(s), 19 Carbon atom(s), 5 Nitrogen atom(s), and 3 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the trimetrexate structure?
52 bond(s) - 29 non-H bond(s), 17 multiple bond(s), 6 rotatable bond(s), 17 aromatic bond(s), 3 six-membered ring(s), 1 ten-membered ring(s), 2 primary amine(s) (aromatic), 1 secondary amine(s) (aromatic), 3 ether(s) (aromatic), and 1 Pyrimidine(s)
What’s the trimetrexate’s molecular weight?
369.41762 g/mol
What’s the SMILES code of trimetrexate?
COc3cc(NCc2ccc1nc(N)nc(N)c1c2C)cc(OC)c3OC
What’s the InChI string of trimetrexate?
InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
What’s the InChIKey code of trimetrexate?
NOYPYLRCIDNJJB-UHFFFAOYSA-N

39 The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).

Subscribe to our newsletter

Join our subscribers list to get the latest news, updates and special offers delivered directly in your inbox.