4-bromo-2-(propan-2-yl)pyrimidine

• ChemBase ID: 815649
• Molecular Formular: C7H9BrN2
• Molecular Mass: 201.06376
• Monoisotopic Mass: 199.9949103
• SMILES: c1c(nc(nc1)C(C)C)Br
• Canonical SMILES: CC(c1nccc(n1)Br)C
• InChI: InChI=1S/C7H9BrN2/c1-5(2)7-9-4-3-6(8)10-7/h3-5H,1-2H3
• InChIKey: UURNJSATOHGCRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-bromo-2-isopropylpyrimidine
• Synonyms: 4-bromo-2-isopropylpyrimidine

Database IDs

• CAS Number: 1060813-15-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.831472
• LogD (pH = 7.4): 2.8315349
• Log P: 2.8315356
• Molar Refractivity: 45.0131 cm^3
• Polarizability: 16.879622 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%