4-bromo-6-methyl-2-(propan-2-yl)pyrimidine

• ChemBase ID: 236563
• Molecular Formular: C8H11BrN2
• Molecular Mass: 215.09034
• Monoisotopic Mass: 214.01056036
• SMILES: n1c(nc(cc1Br)C)C(C)C
• Canonical SMILES: Cc1cc(Br)nc(n1)C(C)C
• InChI: InChI=1S/C8H11BrN2/c1-5(2)8-10-6(3)4-7(9)11-8/h4-5H,1-3H3
• InChIKey: JKOMARLDXIBDQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-methyl-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-bromo-2-isopropyl-6-methylpyrimidine
• Synonyms: 4-bromo-6-methyl-2-(propan-2-yl)pyrimidine

Database IDs

• MDL Number: MFCD11218845
• PubChem SID: 164292473
• PubChem CID: 43517260

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0319595
• LogD (pH = 7.4): 3.0322597
• Log P: 3.0322635
• Molar Refractivity: 49.6046 cm^3
• Polarizability: 18.619474 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.515

Product Information

• Purity: 95%