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

• ChemBase ID: 189973
• Molecular Formular: C20H18N4O4
• Molecular Mass: 378.38132
• Monoisotopic Mass: 378.13280508
• SMILES: C1(=C(c2[nH]c(=O)c3c(n2)cccc3)C(=O)CN1c1c(cc(cc1)OC)OC)N
• Canonical SMILES: COc1cc(OC)ccc1N1CC(=O)C(=C1N)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H18N4O4/c1-27-11-7-8-14(16(9-11)28-2)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: NMQWLLXJLIIKSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245883
• PubChem CID: 1181121

CALCULATED PROPERTIES

• Acid pKa: 5.538559
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.5309924
• LogD (pH = 7.4): -4.202546E-4
• Log P: 1.684041
• Molar Refractivity: 115.1693 cm^3
• Polarizability: 38.388237 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