4-chloro-6-(2-methyl-1H-imidazol-1-yl)pyrimidine

• ChemBase ID: 75493
• Molecular Formular: C8H7ClN4
• Molecular Mass: 194.62098
• Monoisotopic Mass: 194.03592392
• SMILES: n1c(n(c2cc(ncn2)Cl)cc1)C
• Canonical SMILES: Clc1ncnc(c1)n1ccnc1C
• InChI: InChI=1S/C8H7ClN4/c1-6-10-2-3-13(6)8-4-7(9)11-5-12-8/h2-5H,1H3
• InChIKey: KTZYOMJEOTYZAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(2-methyl-1H-imidazol-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-(2-methylimidazol-1-yl)pyrimidine
• Synonyms: 1-(6-Chloropyrimidin-4-yl)-2-methyl-1H-imidazole; 4-Chloro-6-(2-methyl-1H-imidazol-1-yl)pyrimidine 98%; 4-CHLORO-6-(2-METHYL-1H-IMIDAZOL-1-YL)PYRIMIDINE

Database IDs

• CAS Number: 941294-31-1
• MDL Number: MFCD09475881
• PubChem SID: 162040411
• PubChem CID: 26369835

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.43918723
• LogD (pH = 7.4): 1.2523791
• Log P: 1.3546441
• Molar Refractivity: 61.291 cm^3
• Polarizability: 18.699514 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

Product Information

• Purity: 98%