ethyl 4-{[(2,4-diamino-7-cyanopteridin-6-yl)methyl](methyl)amino}benzoate

• ChemBase ID: 165018
• Molecular Formular: C18H18N8O2
• Molecular Mass: 378.38792
• Monoisotopic Mass: 378.15527186
• SMILES: c1(nc(nc2c1nc(c(n2)C#N)CN(c1ccc(cc1)C(=O)OCC)C)N)N
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N(Cc1nc2c(N)nc(nc2nc1C#N)N)C
• InChI: InChI=1S/C18H18N8O2/c1-3-28-17(27)10-4-6-11(7-5-10)26(2)9-13-12(8-19)23-16-14(22-13)15(20)24-18(21)25-16/h4-7H,3,9H2,1-2H3,(H4,20,21,23,24,25)
• InChIKey: YGVUAAIEQYWHEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(2,4-diamino-7-cyanopteridin-6-yl)methyl](methyl)amino}benzoate
• IUPAC Traditional name: ethyl 4-{[(2,4-diamino-7-cyanopteridin-6-yl)methyl](methyl)amino}benzoate
• Synonyms: 4-Amino-4-deoxy-7-cyano-N10-methylpteroic Acid Ethyl Ester; 7-Cyano DAMPA Ethyl Ester

Database IDs

• PubChem SID: 162259151
• PubChem CID: 71315001

CALCULATED PROPERTIES

• Acid pKa: 15.859836
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 1.8321197
• LogD (pH = 7.4): 1.8321837
• Log P: 1.8321846
• Molar Refractivity: 105.9903 cm^3
• Polarizability: 38.429047 Å^3
• Polar Surface Area: 156.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Red Solid

DETAILS

Toronto Research Chemicals - C963000

Intermediate in the preparation of DAMPA metabolites.