N-benzyl-5-bromo-N-methylpyrimidin-2-amine

• ChemBase ID: 812599
• Molecular Formular: C12H12BrN3
• Molecular Mass: 278.14778
• Monoisotopic Mass: 277.0214594
• SMILES: c1(cnc(nc1)N(C)Cc1ccccc1)Br
• Canonical SMILES: Brc1cnc(nc1)N(Cc1ccccc1)C
• InChI: InChI=1S/C12H12BrN3/c1-16(9-10-5-3-2-4-6-10)12-14-7-11(13)8-15-12/h2-8H,9H2,1H3
• InChIKey: KROGEOSVZQHOGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-bromo-N-methylpyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-5-bromo-N-methylpyrimidin-2-amine
• Synonyms: N-BENZYL-5-BROMO-N-METHYLPYRIMIDIN-2-AMINE

Database IDs

• CAS Number: 886365-91-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3295963
• LogD (pH = 7.4): 3.3297887
• Log P: 3.329791
• Molar Refractivity: 69.3323 cm^3
• Polarizability: 25.702185 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%