4-chloro-6-methyl-2-(1-methylpiperidin-2-yl)pyrimidine

• ChemBase ID: 62651
• Molecular Formular: C11H16ClN3
• Molecular Mass: 225.71784
• Monoisotopic Mass: 225.10327521
• SMILES: c1(nc(cc(n1)C)Cl)C1N(C)CCCC1
• Canonical SMILES: Cc1cc(Cl)nc(n1)C1CCCCN1C
• InChI: InChI=1S/C11H16ClN3/c1-8-7-10(12)14-11(13-8)9-5-3-4-6-15(9)2/h7,9H,3-6H2,1-2H3
• InChIKey: WBTVNMZPILFKRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-2-(1-methylpiperidin-2-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-methyl-2-(1-methylpiperidin-2-yl)pyrimidine
• Synonyms: 4-Chloro-6-methyl-2-(1-methyl-piperidin-2-yl)-pyrimidine

Database IDs

• MDL Number: MFCD19691486
• PubChem SID: 162028390
• PubChem CID: 66509886

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0503042
• LogD (pH = 7.4): 2.4644983
• Log P: 2.4734263
• Molar Refractivity: 63.1206 cm^3
• Polarizability: 24.083078 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false