2-[2-amino-1-(2,5-dimethoxyphenyl)-4-oxo-4,5-dihydro-1H-pyrrol-3-yl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 189933
• Molecular Formular: C20H18N4O4
• Molecular Mass: 378.38132
• Monoisotopic Mass: 378.13280508
• SMILES: C1(=C(c2[nH]c(=O)c3c(n2)cccc3)C(=O)CN1c1cc(ccc1OC)OC)N
• Canonical SMILES: COc1ccc(cc1N1CC(=O)C(=C1N)c1nc2ccccc2c(=O)[nH]1)OC
• InChI: InChI=1S/C20H18N4O4/c1-27-11-7-8-16(28-2)14(9-11)24-10-15(25)17(18(24)21)19-22-13-6-4-3-5-12(13)20(26)23-19/h3-9H,10,21H2,1-2H3,(H,22,23,26)
• InChIKey: XFFCYEZQACZDBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-1-(2,5-dimethoxyphenyl)-4-oxo-4,5-dihydro-1H-pyrrol-3-yl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[2-amino-1-(2,5-dimethoxyphenyl)-4-oxo-5H-pyrrol-3-yl]-3H-quinazolin-4-one

Database IDs

• PubChem SID: 164245843
• PubChem CID: 1181122

CALCULATED PROPERTIES

• Acid pKa: 5.6803927
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.6472938
• LogD (pH = 7.4): 0.17512384
• Log P: 1.765956
• Molar Refractivity: 115.1693 cm^3
• Polarizability: 38.388397 Å^3
• Polar Surface Area: 106.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds