4-chloro-6-ethyl-2-(piperidin-1-yl)pyrimidine

• ChemBase ID: 144012
• Molecular Formular: C11H16ClN3
• Molecular Mass: 225.71784
• Monoisotopic Mass: 225.10327521
• SMILES: CCc1cc(nc(n1)N1CCCCC1)Cl
• Canonical SMILES: CCc1cc(Cl)nc(n1)N1CCCCC1
• InChI: InChI=1S/C11H16ClN3/c1-2-9-8-10(12)14-11(13-9)15-6-4-3-5-7-15/h8H,2-7H2,1H3
• InChIKey: DEFHAJMRIODKPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-ethyl-2-(piperidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-ethyl-2-(piperidin-1-yl)pyrimidine
• Synonyms: 4-Chloro-6-ethyl-2-piperidin-1-ylpyrimidine; 4-chloro-6-ethyl-2-piperidin-1-ylpyrimidine

Database IDs

• CAS Number: 901586-58-1
• MDL Number: MFCD08060009
• PubChem SID: 162238229
• PubChem CID: 17750884

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.337673
• LogD (pH = 7.4): 3.342991
• Log P: 3.3430593
• Molar Refractivity: 64.3234 cm^3
• Polarizability: 23.70458 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H16ClN3

DETAILS

Sigma Aldrich - CBR00584

Other Notes
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Legal Information
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