5-bromo-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine

• ChemBase ID: 812605
• Molecular Formular: C11H9BrClN3
• Molecular Mass: 298.56626
• Monoisotopic Mass: 296.96683698
• SMILES: N(Cc1ccc(cc1)Cl)c1ncc(cn1)Br
• Canonical SMILES: Clc1ccc(cc1)CNc1ncc(cn1)Br
• InChI: InChI=1S/C11H9BrClN3/c12-9-6-15-11(16-7-9)14-5-8-1-3-10(13)4-2-8/h1-4,6-7H,5H2,(H,14,15,16)
• InChIKey: VOUFUKIFQAFBHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine
• Synonyms: (5-BROMO-PYRIMIDIN-2-YL)-(4-CHLORO-BENZYL)-AMINE

CALCULATED PROPERTIES

• Acid pKa: 14.542964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2982879
• LogD (pH = 7.4): 3.2985663
• Log P: 3.29857
• Molar Refractivity: 69.9023 cm^3
• Polarizability: 25.826902 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%