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

• ChemBase ID: 270371
• Molecular Formular: C11H10ClN3
• Molecular Mass: 219.6702
• Monoisotopic Mass: 219.05632502
• SMILES: c1(nc(cc(n1)CC)Cl)c1ncccc1
• Canonical SMILES: CCc1cc(Cl)nc(n1)c1ccccn1
• InChI: InChI=1S/C11H10ClN3/c1-2-8-7-10(12)15-11(14-8)9-5-3-4-6-13-9/h3-7H,2H2,1H3
• InChIKey: HPNRIBDEYPPKJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12137653
• PubChem SID: 164326281
• PubChem CID: 43557585

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2586434
• LogD (pH = 7.4): 3.2586932
• Log P: 3.258694
• Molar Refractivity: 70.689 cm^3
• Polarizability: 23.462975 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.365

Product Information

• Purity: 95%