4-chloro-6-ethylpyrimidine-5-carbonitrile

• ChemBase ID: 804324
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: c1(c(ncnc1CC)Cl)C#N
• Canonical SMILES: CCc1ncnc(c1C#N)Cl
• InChI: InChI=1S/C7H6ClN3/c1-2-6-5(3-9)7(8)11-4-10-6/h4H,2H2,1H3
• InChIKey: RKPCYMIGYBHHRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-ethylpyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-chloro-6-ethylpyrimidine-5-carbonitrile
• Synonyms: 4-CHLORO-6-ETHYLPYRIMIDINE-5-CARBONITRILE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5619594
• LogD (pH = 7.4): 1.5619595
• Log P: 1.5619595
• Molar Refractivity: 43.5284 cm^3
• Polarizability: 15.974855 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%