methyl 2-{2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-6-oxo-3,6-dihydropyrimidin-4-yl}acetate

• ChemBase ID: 192365
• Molecular Formular: C17H17N5O4
• Molecular Mass: 355.34798
• Monoisotopic Mass: 355.12805405
• SMILES: c1(nc(=O)cc([nH]1)CC(=O)OC)Nc1nc(c2c(n1)ccc(c2)OC)C
• Canonical SMILES: COC(=O)Cc1[nH]c(Nc2nc(C)c3c(n2)ccc(c3)OC)nc(=O)c1
• InChI: InChI=1S/C17H17N5O4/c1-9-12-8-11(25-2)4-5-13(12)20-16(18-9)22-17-19-10(6-14(23)21-17)7-15(24)26-3/h4-6,8H,7H2,1-3H3,(H2,18,19,20,21,22,23)
• InChIKey: MNHFNHHWJXXNHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-6-oxo-3,6-dihydropyrimidin-4-yl}acetate
• IUPAC Traditional name: methyl 2-{2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-6-oxo-3H-pyrimidin-4-yl}acetate

Database IDs

• PubChem SID: 164248275
• PubChem CID: 1078927

CALCULATED PROPERTIES

• Acid pKa: 7.365797
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.8625856
• LogD (pH = 7.4): 0.58922285
• Log P: 0.8680682
• Molar Refractivity: 94.6483 cm^3
• Polarizability: 36.121094 Å^3
• Polar Surface Area: 114.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds