6,7-dimethoxy-2-[(methylamino)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 122463
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: c12c(=O)[nH]c(nc1cc(c(c2)OC)OC)CNC
• Canonical SMILES: CNCc1nc2cc(OC)c(cc2c(=O)[nH]1)OC
• InChI: InChI=1S/C12H15N3O3/c1-13-6-11-14-8-5-10(18-3)9(17-2)4-7(8)12(16)15-11/h4-5,13H,6H2,1-3H3,(H,14,15,16)
• InChIKey: SRNVLDWFJIBEGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-[(methylamino)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6,7-dimethoxy-2-[(methylamino)methyl]-3H-quinazolin-4-one
• Synonyms: 6,7-dimethoxy-2-((methylamino)methyl)quinazolin-4(3H)-one

Database IDs

• PubChem SID: 162216816
• PubChem CID: 16394939

CALCULATED PROPERTIES

• Acid pKa: 9.706166
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2471216
• LogD (pH = 7.4): -0.55480206
• Log P: -0.14769642
• Molar Refractivity: 68.4506 cm^3
• Polarizability: 25.261806 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true