2-chloro-4-ethyl-6-methylpyrimidine

• ChemBase ID: 248865
• Molecular Formular: C7H9ClN2
• Molecular Mass: 156.61276
• Monoisotopic Mass: 156.04542598
• SMILES: c1(nc(cc(n1)CC)C)Cl
• Canonical SMILES: CCc1cc(C)nc(n1)Cl
• InChI: InChI=1S/C7H9ClN2/c1-3-6-4-5(2)9-7(8)10-6/h4H,3H2,1-2H3
• InChIKey: QBZNYNDSHAHUFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-ethyl-6-methylpyrimidine
• IUPAC Traditional name: 2-chloro-4-ethyl-6-methylpyrimidine
• Synonyms: 2-chloro-4-ethyl-6-methylpyrimidine

Database IDs

• MDL Number: MFCD18975574
• PubChem SID: 164304775
• PubChem CID: 593377

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9215577
• LogD (pH = 7.4): 1.921562
• Log P: 1.921562
• Molar Refractivity: 42.0308 cm^3
• Polarizability: 15.915122 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.966

Product Information

• Purity: 95%