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

• ChemBase ID: 124964
• Molecular Formular: C9H8BrN3O
• Molecular Mass: 254.08332
• Monoisotopic Mass: 252.98507389
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)Br)N
• Canonical SMILES: Brc1ccc2c(c1)c(=O)n(c(n2)C)N
• InChI: InChI=1S/C9H8BrN3O/c1-5-12-8-3-2-6(10)4-7(8)9(14)13(5)11/h2-4H,11H2,1H3
• InChIKey: WVFFEYPEJIRJEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219317
• PubChem CID: 12550870

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2445614
• LogD (pH = 7.4): 1.2457029
• Log P: 1.2457174
• Molar Refractivity: 59.4968 cm^3
• Polarizability: 21.143507 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true