N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-amine

• ChemBase ID: 287910
• Molecular Formular: C16H14BrN3O2
• Molecular Mass: 360.20526
• Monoisotopic Mass: 359.0269387
• SMILES: COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC
• Canonical SMILES: COc1cc2c(ncnc2cc1OC)Nc1cccc(c1)Br
• InChI: InChI=1S/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)
• InChIKey: LSPANGZZENHZNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-amine
• IUPAC Traditional name: N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-amine
• Synonyms: N-(3-Bromophenyl)-6,7-dimethoxyquinazolin-4-amine

Database IDs

• CAS Number: 153436-54-5
• MDL Number: MFCD00934896
• PubChem SID: 180673441
• PubChem CID: 4705

CALCULATED PROPERTIES

• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.051577
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8595512
• LogD (pH = 7.4): 3.912141
• Log P: 3.9128559
• Molar Refractivity: 88.1494 cm^3
• Polarizability: 34.519756 Å^3

PROPERTIES

Product Information

• Purity: 95+%; 97%