Structure & Deep Data of Trimetrexate (C19H23N5O3)
Identification of Trimetrexate Chemical Compound
Chemical Formula | C19H23N5O3 |
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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:
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
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
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- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Trimetrexate Molecule
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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.
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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.
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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.
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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.
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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? |
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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).