Formula of Trimetrexate (C19H23N5O3)
Identification of Trimetrexate Chemical Compound
| 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 Formula Description
The trimetrexate molecule contains a total of 50 atom(s). There are 23 Hydrogen atom(s), 19 Carbon atom(s), 5 Nitrogen atom(s), and 3 Oxygen atom(s). A chemical formula of trimetrexate can therefore be written as:
C19H23N5O3
The chemical formula of trimetrexate shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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- 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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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 providing the information about the atoms, bonds, connectivity and coordinates of trimetrexate, which is not completely available in the chemical formula representation. The trimetrexate structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of trimetrexate
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 in the chemical formula of trimetrexate and the chemical bonds that hold the atoms together.
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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 specified in the chemical formula of trimetrexate.
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InChI (IUPAC International Chemical Identifier) information of trimetrexate
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information 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.
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Other names (synonyms) or registry numbers of trimetrexate
The trimetrexate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of trimetrexate including the registry numbers is given 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
Trimetrexate Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of trimetrexate? |
|---|
| C19H23N5O3 |
| How many atoms and what are they in the trimetrexate structure? |
| 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 are they 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 molecular weight of trimetrexate? |
| 369.41762 g/mol |
| What’s the SMILES string of trimetrexate? |
| COc3cc(NCc2ccc1nc(N)nc(N)c1c2C)cc(OC)c3OC |
| What’s the InChI 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 of trimetrexate? |
| NOYPYLRCIDNJJB-UHFFFAOYSA-N |
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).