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

• ChemBase ID: 282876
• Molecular Formular: C7H8Cl2N2
• Molecular Mass: 191.05782
• Monoisotopic Mass: 190.00645363
• SMILES: n1c(c(c(nc1C)Cl)CC)Cl
• Canonical SMILES: CCc1c(Cl)nc(nc1Cl)C
• InChI: InChI=1S/C7H8Cl2N2/c1-3-5-6(8)10-4(2)11-7(5)9/h3H2,1-2H3
• InChIKey: HFLNGAJWQZIWRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11113325
• PubChem SID: 180668407
• PubChem CID: 21912425

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.189944
• LogD (pH = 7.4): 3.1899445
• Log P: 3.1899445
• Molar Refractivity: 48.7211 cm^3
• Polarizability: 17.850815 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%