4-chloro-6-methoxypyrimidine-5-carbonitrile

• ChemBase ID: 807620
• Molecular Formular: C6H4ClN3O
• Molecular Mass: 169.56846
• Monoisotopic Mass: 169.00428944
• SMILES: c1(c(ncnc1OC)Cl)C#N
• Canonical SMILES: COc1ncnc(c1C#N)Cl
• InChI: InChI=1S/C6H4ClN3O/c1-11-6-4(2-8)5(7)9-3-10-6/h3H,1H3
• InChIKey: RYCFHVBSKVGIHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methoxypyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-chloro-6-methoxypyrimidine-5-carbonitrile
• Synonyms: 4-CHLORO-5-CYANO-6-METHOXYPYRIMIDINE

Database IDs

• CAS Number: 425394-86-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1668397
• LogD (pH = 7.4): 1.1668397
• Log P: 1.1668397
• Molar Refractivity: 41.0867 cm^3
• Polarizability: 14.967447 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%