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

• ChemBase ID: 814575
• Molecular Formular: C7H8Cl2N2
• Molecular Mass: 191.05782
• Monoisotopic Mass: 190.00645363
• SMILES: c1(c(nc(nc1CC)C)Cl)Cl
• Canonical SMILES: CCc1nc(C)nc(c1Cl)Cl
• InChI: InChI=1S/C7H8Cl2N2/c1-3-5-6(8)7(9)11-4(2)10-5/h3H2,1-2H3
• InChIKey: VPDPZFGGJULEDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-6-ethyl-2-methylpyrimidine
• IUPAC Traditional name: 4,5-dichloro-6-ethyl-2-methylpyrimidine
• Synonyms: 4,5-dichloro-6-ethyl-2-methylpyrimidine

Database IDs

• CAS Number: 141602-39-3

CALCULATED PROPERTIES

• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8258832
• LogD (pH = 7.4): 2.8261926
• Log P: 2.8261964
• Molar Refractivity: 47.236 cm^3
• Polarizability: 17.835466 Å^3

PROPERTIES

Product Information

• Purity: 98%