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

• ChemBase ID: 123457
• Molecular Formular: C10H10BrN3O
• Molecular Mass: 268.1099
• Monoisotopic Mass: 267.00072396
• SMILES: c1(=O)c2c(nc([nH]1)CNC)ccc(c2)Br
• Canonical SMILES: CNCc1nc2ccc(cc2c(=O)[nH]1)Br
• InChI: InChI=1S/C10H10BrN3O/c1-12-5-9-13-8-3-2-6(11)4-7(8)10(15)14-9/h2-4,12H,5H2,1H3,(H,13,14,15)
• InChIKey: LMTBXMTVMLPWDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217810
• PubChem CID: 39038284

CALCULATED PROPERTIES

• Acid pKa: 9.658871
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1555754
• LogD (pH = 7.4): 0.5339673
• Log P: 0.92761743
• Molar Refractivity: 63.147 cm^3
• Polarizability: 23.045143 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true