4-chloro-6-methoxy-2-methylpyrimidine-5-carbonitrile

• ChemBase ID: 807622
• Molecular Formular: C7H6ClN3O
• Molecular Mass: 183.59504
• Monoisotopic Mass: 183.01993951
• SMILES: c1(c(nc(nc1OC)C)Cl)C#N
• Canonical SMILES: COc1nc(C)nc(c1C#N)Cl
• InChI: InChI=1S/C7H6ClN3O/c1-4-10-6(8)5(3-9)7(11-4)12-2/h1-2H3
• InChIKey: ZVPQWMFZVXCUCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methoxy-2-methylpyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-chloro-6-methoxy-2-methylpyrimidine-5-carbonitrile
• Synonyms: 4-CHLORO-6-METHOXY-2-METHYLPYRIMIDINE-5-CARBONITRILE

Database IDs

• CAS Number: 875233-60-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6962147
• LogD (pH = 7.4): 1.6962148
• Log P: 1.6962148
• Molar Refractivity: 45.7111 cm^3
• Polarizability: 16.71367 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%