4-chloro-2,6-dimethylpyrimidine-5-carbonitrile

• ChemBase ID: 816110
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: c1(c(nc(nc1C)C)Cl)C#N
• Canonical SMILES: N#Cc1c(C)nc(nc1Cl)C
• InChI: InChI=1S/C7H6ClN3/c1-4-6(3-9)7(8)11-5(2)10-4/h1-2H3
• InChIKey: LNXQVYJSIURADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,6-dimethylpyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-chloro-2,6-dimethylpyrimidine-5-carbonitrile
• Synonyms: 4-CHLORO-2,6-DIMETHYLPYRIMIDINE-5-CARBONITRILE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4666504
• LogD (pH = 7.4): 1.4666516
• Log P: 1.4666517
• Molar Refractivity: 43.5259 cm^3
• Polarizability: 15.902261 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%