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

• ChemBase ID: 282718
• Molecular Formular: C7H8Cl2N2
• Molecular Mass: 191.05782
• Monoisotopic Mass: 190.00645363
• SMILES: n1c(c(c(nc1CC)Cl)C)Cl
• Canonical SMILES: CCc1nc(Cl)c(c(n1)Cl)C
• InChI: InChI=1S/C7H8Cl2N2/c1-3-5-10-6(8)4(2)7(9)11-5/h3H2,1-2H3
• InChIKey: LNUGIQDTXNTOMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18844069
• PubChem SID: 180668249
• PubChem CID: 59943664

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.418675
• LogD (pH = 7.4): 3.4186752
• Log P: 3.4186754
• Molar Refractivity: 48.747 cm^3
• Polarizability: 17.850216 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.693

Product Information

• Purity: 95%