4-chloro-5-ethyl-2,6-dimethylpyrimidine

• ChemBase ID: 309759
• Molecular Formular: C8H11ClN2
• Molecular Mass: 170.63934
• Monoisotopic Mass: 170.06107604
• SMILES: n1c(c(c(nc1C)C)CC)Cl
• Canonical SMILES: CCc1c(C)nc(nc1Cl)C
• InChI: InChI=1S/C8H11ClN2/c1-4-7-5(2)10-6(3)11-8(7)9/h4H2,1-3H3
• InChIKey: MADHSYWCRTYDSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-ethyl-2,6-dimethylpyrimidine
• IUPAC Traditional name: 4-chloro-5-ethyl-2,6-dimethylpyrimidine
• Synonyms: 4-chloro-5-ethyl-2,6-dimethylpyrimidine

Database IDs

• CAS Number: 1178504-57-8
• MDL Number: MFCD12777072

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.5330698
• Log P: 2.5330846
• Molar Refractivity: 47.4465 cm^3
• Polarizability: 17.6152 Å^3
• Polar Surface Area: 25.78 Å^2
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5319114