4-chloro-6-(1H-imidazol-1-yl)-2-methylpyrimidine

• ChemBase ID: 237927
• Molecular Formular: C8H7ClN4
• Molecular Mass: 194.62098
• Monoisotopic Mass: 194.03592392
• SMILES: c1(n2cncc2)nc(nc(c1)Cl)C
• Canonical SMILES: Clc1nc(C)nc(c1)n1cncc1
• InChI: InChI=1S/C8H7ClN4/c1-6-11-7(9)4-8(12-6)13-3-2-10-5-13/h2-5H,1H3
• InChIKey: FGEXTPIVWVLXMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(1H-imidazol-1-yl)-2-methylpyrimidine
• IUPAC Traditional name: 4-chloro-6-(imidazol-1-yl)-2-methylpyrimidine
• Synonyms: 4-chloro-6-(1H-imidazol-1-yl)-2-methylpyrimidine

Database IDs

• MDL Number: MFCD16769100
• PubChem SID: 164293837
• PubChem CID: 59122280

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0511056
• LogD (pH = 7.4): 1.610553
• Log P: 1.6382
• Molar Refractivity: 61.4747 cm^3
• Polarizability: 18.699432 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 0.966

Product Information

• Purity: 95%