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

• ChemBase ID: 814496
• Molecular Formular: C7H9BrN2
• Molecular Mass: 201.06376
• Monoisotopic Mass: 199.9949103
• SMILES: c1(cnc(nc1)C(C)C)Br
• Canonical SMILES: CC(c1ncc(cn1)Br)C
• InChI: InChI=1S/C7H9BrN2/c1-5(2)7-9-3-6(8)4-10-7/h3-5H,1-2H3
• InChIKey: AQLRZRAEKSQHCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 5-bromo-2-isopropylpyrimidine
• Synonyms: 5-bromo-2-isopropylpyrimidine

Database IDs

• CAS Number: 1060813-04-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5120728
• LogD (pH = 7.4): 2.5120995
• Log P: 2.5121
• Molar Refractivity: 44.1709 cm^3
• Polarizability: 16.83516 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%