4-chloro-6-(4-methyl-1H-imidazol-1-yl)pyrimidine

• ChemBase ID: 75494
• Molecular Formular: C8H7ClN4
• Molecular Mass: 194.62098
• Monoisotopic Mass: 194.03592392
• SMILES: n1cn(c2cc(ncn2)Cl)cc1C
• Canonical SMILES: Cc1ncn(c1)c1ncnc(c1)Cl
• InChI: InChI=1S/C8H7ClN4/c1-6-3-13(5-12-6)8-2-7(9)10-4-11-8/h2-5H,1H3
• InChIKey: NTJLKUOVJHBYPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(4-methyl-1H-imidazol-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-(4-methylimidazol-1-yl)pyrimidine
• Synonyms: 1-(6-Chloropyrimidin-4-yl)-4-methyl-1H-imidazole; 4-Chloro-6-(4-methyl-1H-imidazol-1-yl)pyrimidine 98%

Database IDs

• CAS Number: 941294-32-2
• MDL Number: MFCD09475883
• PubChem SID: 162040412
• PubChem CID: 26369838

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.20566423
• LogD (pH = 7.4): 0.8626037
• Log P: 0.8856
• Molar Refractivity: 61.4418 cm^3
• Polarizability: 18.700697 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold