4-chloro-2-(2-methyl-1H-imidazol-1-yl)pyrimidine

• ChemBase ID: 804164
• Molecular Formular: C8H7ClN4
• Molecular Mass: 194.62098
• Monoisotopic Mass: 194.03592392
• SMILES: c1c(nc(nc1)n1c(ncc1)C)Cl
• Canonical SMILES: Clc1ccnc(n1)n1ccnc1C
• InChI: InChI=1S/C8H7ClN4/c1-6-10-4-5-13(6)8-11-3-2-7(9)12-8/h2-5H,1H3
• InChIKey: PQTSLDVBIWYMCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(2-methyl-1H-imidazol-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-2-(2-methylimidazol-1-yl)pyrimidine
• Synonyms: 2-(2-METHYLIMIDAZOL-1-YL)-4-CHLOROPYRIMIDINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.569681
• LogD (pH = 7.4): 1.3624345
• Log P: 1.4389726
• Molar Refractivity: 60.9235 cm^3
• Polarizability: 18.708035 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%