4-chloro-6-ethyl-2-(pyridin-4-yl)pyrimidine

• ChemBase ID: 269983
• Molecular Formular: C11H10ClN3
• Molecular Mass: 219.6702
• Monoisotopic Mass: 219.05632502
• SMILES: n1c(nc(cc1Cl)CC)c1ccncc1
• Canonical SMILES: CCc1cc(Cl)nc(n1)c1ccncc1
• InChI: InChI=1S/C11H10ClN3/c1-2-9-7-10(12)15-11(14-9)8-3-5-13-6-4-8/h3-7H,2H2,1H3
• InChIKey: BOXIBVHVFRRNDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-ethyl-2-(pyridin-4-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-ethyl-2-(pyridin-4-yl)pyrimidine
• Synonyms: 4-chloro-6-ethyl-2-(pyridin-4-yl)pyrimidine

Database IDs

• MDL Number: MFCD12137658
• PubChem SID: 164325893
• PubChem CID: 43557591

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8692424
• LogD (pH = 7.4): 2.8715513
• Log P: 2.8715808
• Molar Refractivity: 71.061 cm^3
• Polarizability: 23.454187 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.155

Product Information

• Purity: 95%