4-chloro-6-methyl-2-(1-methylpiperidin-3-yl)pyrimidine

• ChemBase ID: 62652
• Molecular Formular: C11H16ClN3
• Molecular Mass: 225.71784
• Monoisotopic Mass: 225.10327521
• SMILES: c1(nc(cc(n1)C)Cl)C1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)c1nc(C)cc(n1)Cl
• InChI: InChI=1S/C11H16ClN3/c1-8-6-10(12)14-11(13-8)9-4-3-5-15(2)7-9/h6,9H,3-5,7H2,1-2H3
• InChIKey: GERJVYMNXZRQFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-2-(1-methylpiperidin-3-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-methyl-2-(1-methylpiperidin-3-yl)pyrimidine
• Synonyms: 4-Chloro-6-methyl-2-(1-methyl-piperidin-3-yl)-pyrimidine

Database IDs

• MDL Number: MFCD19691487
• PubChem SID: 162028391
• PubChem CID: 66509894

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3348192
• LogD (pH = 7.4): 1.9068885
• Log P: 2.1831634
• Molar Refractivity: 63.3766 cm^3
• Polarizability: 24.008194 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