4-chloro-6-ethyl-2-methylpyrimidine-5-carbonitrile

• ChemBase ID: 804327
• Molecular Formular: C8H8ClN3
• Molecular Mass: 181.62222
• Monoisotopic Mass: 181.04067495
• SMILES: c1(c(nc(nc1CC)C)Cl)C#N
• Canonical SMILES: CCc1nc(C)nc(c1C#N)Cl
• InChI: InChI=1S/C8H8ClN3/c1-3-7-6(4-10)8(9)12-5(2)11-7/h3H2,1-2H3
• InChIKey: KQWSEZWOTWOTTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-ethyl-2-methylpyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-chloro-6-ethyl-2-methylpyrimidine-5-carbonitrile
• Synonyms: 4-CHLORO-6-ETHYL-2-METHYLPYRIMIDINE-5-CARBONITRILE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1156206
• LogD (pH = 7.4): 2.1156216
• Log P: 2.1156216
• Molar Refractivity: 48.1528 cm^3
• Polarizability: 17.730246 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%