4-chloro-6-methylpyrimidine-2-carbonitrile

• ChemBase ID: 804860
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: c1c(nc(nc1C)C#N)Cl
• Canonical SMILES: N#Cc1nc(C)cc(n1)Cl
• InChI: InChI=1S/C6H4ClN3/c1-4-2-5(7)10-6(3-8)9-4/h2H,1H3
• InChIKey: RYWOTJZWYKSEKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methylpyrimidine-2-carbonitrile
• IUPAC Traditional name: 4-chloro-6-methylpyrimidine-2-carbonitrile
• Synonyms: 4-CHLORO-2-CYANO-6-METHYLPYRIMIDINE

Database IDs

• CAS Number: 104711-65-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6530368
• LogD (pH = 7.4): 1.6530368
• Log P: 1.6530368
• Molar Refractivity: 38.5624 cm^3
• Polarizability: 14.142805 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%