3-amino-2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 81582
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: n1(c(nc2c(cccc2)c1=O)Cc1cc(c(cc1)OC)OC)N
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2ccccc2c(=O)n1N
• InChI: InChI=1S/C17H17N3O3/c1-22-14-8-7-11(9-15(14)23-2)10-16-19-13-6-4-3-5-12(13)17(21)20(16)18/h3-9H,10,18H2,1-2H3
• InChIKey: QYSHSZYVHMAJQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-amino-2-[(3,4-dimethoxyphenyl)methyl]quinazolin-4-one
• Synonyms: 3-amino-2-(3,4-dimethoxybenzyl)-3,4-dihydroquinazolin-4-one

Database IDs

• MDL Number: MFCD00112522
• PubChem SID: 162068701
• PubChem CID: 736603

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9952455
• LogD (pH = 7.4): 1.9959531
• Log P: 1.9959621
• Molar Refractivity: 89.5223 cm^3
• Polarizability: 32.880867 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true