4,6-dichloro-2-methylpyrimidine-5-carbonitrile

• ChemBase ID: 807575
• Molecular Formular: C6H3Cl2N3
• Molecular Mass: 188.01412
• Monoisotopic Mass: 186.97040247
• SMILES: c1(c(nc(nc1Cl)C)Cl)C#N
• Canonical SMILES: N#Cc1c(Cl)nc(nc1Cl)C
• InChI: InChI=1S/C6H3Cl2N3/c1-3-10-5(7)4(2-9)6(8)11-3/h1H3
• InChIKey: WTCXSVBJUSNPOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-methylpyrimidine-5-carbonitrile
• IUPAC Traditional name: 4,6-dichloro-2-methylpyrimidine-5-carbonitrile
• Synonyms: 4,6-DICHLORO-2-METHYLPYRIMIDINE-5-CARBONITRILE

Database IDs

• CAS Number: 76574-36-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1235116
• LogD (pH = 7.4): 2.1235116
• Log P: 2.1235116
• Molar Refractivity: 44.8005 cm^3
• Polarizability: 16.188478 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%