5-bromo-N-[3-(1H-imidazol-1-yl)propyl]pyrimidin-2-amine

• ChemBase ID: 812594
• Molecular Formular: C10H12BrN5
• Molecular Mass: 282.13978
• Monoisotopic Mass: 281.02760741
• SMILES: c1(cnc(nc1)NCCCn1cncc1)Br
• Canonical SMILES: Brc1cnc(nc1)NCCCn1cncc1
• InChI: InChI=1S/C10H12BrN5/c11-9-6-14-10(15-7-9)13-2-1-4-16-5-3-12-8-16/h3,5-8H,1-2,4H2,(H,13,14,15)
• InChIKey: FKZUONPKNXXYEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-[3-(1H-imidazol-1-yl)propyl]pyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-N-[3-(imidazol-1-yl)propyl]pyrimidin-2-amine
• Synonyms: 5-BROMO-N-[3-(1H-IMIDAZOL-1-YL)PROPYL]PYRIMIDIN-2-AMINE

CALCULATED PROPERTIES

• Acid pKa: 15.684942
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4037878
• LogD (pH = 7.4): 0.86826956
• Log P: 0.9369389
• Molar Refractivity: 67.2908 cm^3
• Polarizability: 24.41226 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%