5-bromo-N-(1-phenylethyl)pyrimidin-2-amine

• ChemBase ID: 812604
• Molecular Formular: C12H12BrN3
• Molecular Mass: 278.14778
• Monoisotopic Mass: 277.0214594
• SMILES: c1(cnc(nc1)NC(C)c1ccccc1)Br
• Canonical SMILES: Brc1cnc(nc1)NC(c1ccccc1)C
• InChI: InChI=1S/C12H12BrN3/c1-9(10-5-3-2-4-6-10)16-12-14-7-11(13)8-15-12/h2-9H,1H3,(H,14,15,16)
• InChIKey: POXQJZHQLMTDAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(1-phenylethyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-N-(1-phenylethyl)pyrimidin-2-amine
• Synonyms: 5-BROMO-N-(1-PHENYLETHYL)PYRIMIDIN-2-AMINE

CALCULATED PROPERTIES

• Acid pKa: 14.159997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1108363
• LogD (pH = 7.4): 3.1110969
• Log P: 3.1111004
• Molar Refractivity: 69.5163 cm^3
• Polarizability: 25.702085 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%