SDF/Mol File of Trimetrexate (C19H23N5O3)

Structure Data File (SDF/MOL File) Description

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Additional Information for Identifying Trimetrexate Molecule

• Chemical structure of trimetrexate

  By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of trimetrexate is available in chemical structure page of trimetrexate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

• 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 masses of each constituent element multiplied by the number of atoms of that element.

• Chemical formula of trimetrexate

  The chemical formula of trimetrexate is given 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.

• InChI (IUPAC International Chemical Identifier) information of trimetrexate

  An alternative way of expressing structural information in text format is InChI. The full standard InChI of trimetrexate is:

  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)

  It can provide a standard way to encode the molecular information of trimetrexate to facilitate the search for the compound information in databases and on the web.

  The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of trimetrexate is:

  InChIKey=NOYPYLRCIDNJJB-UHFFFAOYSA-N

  The InChIKey may allow easier web searches for trimetrexate, but it needs to be linked to the full InChI to get back to the original structure of the trimetrexate since the full standard InChI cannot be reconstructed from the InChIKey.

• Other names (synonyms) or registry numbers of trimetrexate

  The trimetrexate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of trimetrexate including the registry numbers are listed below, 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

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Trimetrexate Identification Summary Frequently Asked Questions (FAQs)

What’s the trimetrexate formula?
C19H23N5O3
How many atoms and what elements are included in 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 in 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 molar mass?
369.41762 g/mol
What’s the SMILES structure of trimetrexate?
COc3cc(NCc2ccc1nc(N)nc(N)c1c2C)cc(OC)c3OC
What’s the InChI code 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 format of trimetrexate?
NOYPYLRCIDNJJB-UHFFFAOYSA-N

30 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).