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

• ChemBase ID: 191280
• Molecular Formular: C19H16N4O2
• Molecular Mass: 332.35594
• Monoisotopic Mass: 332.12732577
• SMILES: C1(=C(c2[nH]c(=O)c3c(n2)cccc3)C(=O)CN1c1c(C)cccc1)N
• Canonical SMILES: O=C1CN(C(=C1c1nc2ccccc2c(=O)[nH]1)N)c1ccccc1C
• InChI: InChI=1S/C19H16N4O2/c1-11-6-2-5-9-14(11)23-10-15(24)16(17(23)20)18-21-13-8-4-3-7-12(13)19(25)22-18/h2-9H,10,20H2,1H3,(H,21,22,25)
• InChIKey: AWFIGFNJNLBIKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247190
• PubChem CID: 718895

CALCULATED PROPERTIES

• Acid pKa: 5.3311725
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0936284
• LogD (pH = 7.4): 0.52915
• Log P: 2.3049054
• Molar Refractivity: 107.2841 cm^3
• Polarizability: 35.08251 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds