4-chloro-2-(1-chloroethyl)-6-methylpyrimidine

• ChemBase ID: 245304
• Molecular Formular: C7H8Cl2N2
• Molecular Mass: 191.05782
• Monoisotopic Mass: 190.00645363
• SMILES: n1c(nc(cc1Cl)C)C(Cl)C
• Canonical SMILES: Cc1cc(Cl)nc(n1)C(Cl)C
• InChI: InChI=1S/C7H8Cl2N2/c1-4-3-6(9)11-7(10-4)5(2)8/h3,5H,1-2H3
• InChIKey: HSNHVODQBKSRJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(1-chloroethyl)-6-methylpyrimidine
• IUPAC Traditional name: 4-chloro-2-(1-chloroethyl)-6-methylpyrimidine
• Synonyms: 4-chloro-2-(1-chloroethyl)-6-methylpyrimidine

Database IDs

• MDL Number: MFCD18324087
• PubChem SID: 164301214
• PubChem CID: 71685902

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.714698
• LogD (pH = 7.4): 2.7147145
• Log P: 2.7147148
• Molar Refractivity: 47.0514 cm^3
• Polarizability: 17.809662 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.029

Product Information

• Purity: 95%