3-hydroxy-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 121407
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: n1(c(=O)c2c(nc1C)cccc2)O
• Canonical SMILES: On1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C9H8N2O2/c1-6-10-8-5-3-2-4-7(8)9(12)11(6)13/h2-5,13H,1H3
• InChIKey: SVWRTXYWBOQPGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-hydroxy-2-methylquinazolin-4-one
• Synonyms: 3-hydroxy-2-methylquinazolin-4(3H)-one

Database IDs

• PubChem SID: 162215760
• PubChem CID: 351530

CALCULATED PROPERTIES

• Acid pKa: 5.925674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6326004
• LogD (pH = 7.4): -0.66707295
• Log P: 0.7702588
• Molar Refractivity: 49.1545 cm^3
• Polarizability: 17.467604 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true