4-chloro-2-methylpyrimidine-5-carbonitrile

• ChemBase ID: 288703
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: N#Cc1cnc(C)nc1Cl
• Canonical SMILES: N#Cc1cnc(nc1Cl)C
• InChI: InChI=1S/C6H4ClN3/c1-4-9-3-5(2-8)6(7)10-4/h3H,1H3
• InChIKey: HBTCIXIDTLGBFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methylpyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-chloro-2-methylpyrimidine-5-carbonitrile
• Synonyms: 4-Chloro-2-methylpyrimidine-5-carbonitrile

Database IDs

• CAS Number: 38875-74-0
• PubChem SID: 180674234
• PubChem CID: 12677177

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2659236
• LogD (pH = 7.4): 1.2659237
• Log P: 1.2659237
• Molar Refractivity: 38.9344 cm^3
• Polarizability: 14.150449 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%