3-amino-2,7,8-trimethyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 124953
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1(c(=O)c2c(nc1C)c(c(cc2)C)C)N
• Canonical SMILES: Cc1c(C)ccc2c1nc(C)n(c2=O)N
• InChI: InChI=1S/C11H13N3O/c1-6-4-5-9-10(7(6)2)13-8(3)14(12)11(9)15/h4-5H,12H2,1-3H3
• InChIKey: XRSLZUBHSMBGQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,7,8-trimethyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-amino-2,7,8-trimethylquinazolin-4-one
• Synonyms: 3-amino-2,7,8-trimethylquinazolin-4(3H)-one

Database IDs

• PubChem SID: 162219306
• PubChem CID: 52897362

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.50242
• LogD (pH = 7.4): 1.5037901
• Log P: 1.5038075
• Molar Refractivity: 61.9564 cm^3
• Polarizability: 21.776794 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true