3-amino-6-hydroxy-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 120162
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)O)N
• Canonical SMILES: Oc1ccc2c(c1)c(=O)n(c(n2)C)N
• InChI: InChI=1S/C9H9N3O2/c1-5-11-8-3-2-6(13)4-7(8)9(14)12(5)10/h2-4,13H,10H2,1H3
• InChIKey: WMHGSEBKCDYZBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-hydroxy-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-amino-6-hydroxy-2-methylquinazolin-4-one
• Synonyms: 3-amino-6-hydroxy-2-methylquinazolin-4(3H)-one

Database IDs

• PubChem SID: 162214515
• PubChem CID: 52897316

CALCULATED PROPERTIES

• Acid pKa: 8.607405
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18020816
• LogD (pH = 7.4): 0.15817575
• Log P: 0.1733995
• Molar Refractivity: 53.8549 cm^3
• Polarizability: 18.887066 Å^3
• Polar Surface Area: 78.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true