3-amino-6,7-dimethoxy-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 120160
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: n1(c(=O)c2c(nc1C)cc(c(c2)OC)OC)N
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)N)C
• InChI: InChI=1S/C11H13N3O3/c1-6-13-8-5-10(17-3)9(16-2)4-7(8)11(15)14(6)12/h4-5H,12H2,1-3H3
• InChIKey: ZRWQQVCMYRGUPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6,7-dimethoxy-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-amino-6,7-dimethoxy-2-methylquinazolin-4-one
• Synonyms: 3-amino-6,7-dimethoxy-2-methylquinazolin-4(3H)-one

Database IDs

• PubChem SID: 162214513
• PubChem CID: 4711768

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.16058864
• LogD (pH = 7.4): 0.16160925
• Log P: 0.16162227
• Molar Refractivity: 64.8004 cm^3
• Polarizability: 23.33376 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true