4-chloro-2-(chloromethyl)-6-ethylpyrimidine

• ChemBase ID: 238143
• Molecular Formular: C7H8Cl2N2
• Molecular Mass: 191.05782
• Monoisotopic Mass: 190.00645363
• SMILES: n1c(cc(nc1CCl)CC)Cl
• Canonical SMILES: CCc1cc(Cl)nc(n1)CCl
• InChI: InChI=1S/C7H8Cl2N2/c1-2-5-3-6(9)11-7(4-8)10-5/h3H,2,4H2,1H3
• InChIKey: GLKQJZYHILVROP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(chloromethyl)-6-ethylpyrimidine
• IUPAC Traditional name: 4-chloro-2-(chloromethyl)-6-ethylpyrimidine
• Synonyms: 4-chloro-2-(chloromethyl)-6-ethylpyrimidine

Database IDs

• MDL Number: MFCD18324082
• PubChem SID: 164294053
• PubChem CID: 13091087

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.839175
• LogD (pH = 7.4): 2.8391888
• Log P: 2.839189
• Molar Refractivity: 47.1844 cm^3
• Polarizability: 17.808504 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.029

Product Information

• Purity: 95%