4-chloro-6-methylpyrimidine-5-carbonitrile

• ChemBase ID: 804316
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: c1(c(ncnc1C)Cl)C#N
• Canonical SMILES: N#Cc1c(C)ncnc1Cl
• InChI: InChI=1S/C6H4ClN3/c1-4-5(2-8)6(7)10-3-9-4/h3H,1H3
• InChIKey: DGFULNPICFYUOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methylpyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-chloro-6-methylpyrimidine-5-carbonitrile
• Synonyms: 4-CHLORO-5-CYANO-6-METHYLPYRIMIDINE

Database IDs

• CAS Number: 425395-73-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.86142355
• LogD (pH = 7.4): 0.8614237
• Log P: 0.8614237
• Molar Refractivity: 38.9015 cm^3
• Polarizability: 14.149827 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%