6,7-dimethoxy-2-[(4-methoxyphenyl)amino]-1,4-dihydroquinazolin-4-one

• ChemBase ID: 192287
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: n1c([nH]c2c(c1=O)cc(c(c2)OC)OC)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Nc1nc(=O)c2c([nH]1)cc(c(c2)OC)OC
• InChI: InChI=1S/C17H17N3O4/c1-22-11-6-4-10(5-7-11)18-17-19-13-9-15(24-3)14(23-2)8-12(13)16(21)20-17/h4-9H,1-3H3,(H2,18,19,20,21)
• InChIKey: CLZDYWRPFKANTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-[(4-methoxyphenyl)amino]-1,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6,7-dimethoxy-2-[(4-methoxyphenyl)amino]-1H-quinazolin-4-one

Database IDs

• PubChem SID: 164248197
• PubChem CID: 795375

CALCULATED PROPERTIES

• Acid pKa: 8.962597
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.7255936
• LogD (pH = 7.4): 2.7145977
• Log P: 2.7257364
• Molar Refractivity: 91.4779 cm^3
• Polarizability: 33.499603 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds