tert-butyl 3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate

• ChemBase ID: 62900
• Molecular Formular: C15H22ClN3O2
• Molecular Mass: 311.80708
• Monoisotopic Mass: 311.14005464
• SMILES: C(=O)(N1CC(c2nc(nc(c2)Cl)C)CCC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(Cl)nc(n1)C)OC(C)(C)C
• InChI: InChI=1S/C15H22ClN3O2/c1-10-17-12(8-13(16)18-10)11-6-5-7-19(9-11)14(20)21-15(2,3)4/h8,11H,5-7,9H2,1-4H3
• InChIKey: HTZUAHFWQVAMPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
• Synonyms: 3-(6-Chloro-2-methyl-pyrimidin-4-yl)-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD21332849
• PubChem SID: 162028639
• PubChem CID: 66509335

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.018671
• LogD (pH = 7.4): 3.0187633
• Log P: 3.0187645
• Molar Refractivity: 83.077 cm^3
• Polarizability: 31.865343 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false