5-bromo-N-[(furan-2-yl)methyl]pyrimidin-2-amine

• ChemBase ID: 812602
• Molecular Formular: C9H8BrN3O
• Molecular Mass: 254.08332
• Monoisotopic Mass: 252.98507389
• SMILES: c1(cnc(nc1)NCc1occc1)Br
• Canonical SMILES: Brc1cnc(nc1)NCc1ccco1
• InChI: InChI=1S/C9H8BrN3O/c10-7-4-11-9(12-5-7)13-6-8-2-1-3-14-8/h1-5H,6H2,(H,11,12,13)
• InChIKey: ADUNIMSRQPQYHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-[(furan-2-yl)methyl]pyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-N-(furan-2-ylmethyl)pyrimidin-2-amine
• Synonyms: 5-BROMO-N-(FURAN-2-YLMETHYL)PYRIMIDIN-2-AMINE

Database IDs

• CAS Number: 886366-01-4

CALCULATED PROPERTIES

• Acid pKa: 13.732891
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.754503
• LogD (pH = 7.4): 1.7547684
• Log P: 1.754772
• Molar Refractivity: 57.4884 cm^3
• Polarizability: 20.909983 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%