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

• ChemBase ID: 812603
• Molecular Formular: C12H12BrN3
• Molecular Mass: 278.14778
• Monoisotopic Mass: 277.0214594
• SMILES: c1(cnc(nc1)NCCc1ccccc1)Br
• Canonical SMILES: Brc1cnc(nc1)NCCc1ccccc1
• InChI: InChI=1S/C12H12BrN3/c13-11-8-15-12(16-9-11)14-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,14,15,16)
• InChIKey: SPOWDYBDTBDXDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 15.557599
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9828737
• LogD (pH = 7.4): 2.9831827
• Log P: 2.9831865
• Molar Refractivity: 69.8525 cm^3
• Polarizability: 25.632637 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%