4,6-dimethyl-N-[6-(piperidin-4-yl)pyridin-3-yl]pyrimidin-2-amine

• ChemBase ID: 62345
• Molecular Formular: C16H21N5
• Molecular Mass: 283.37144
• Monoisotopic Mass: 283.1796957
• SMILES: c1(nc(cc(n1)C)C)Nc1cnc(cc1)C1CCNCC1
• Canonical SMILES: Cc1cc(C)nc(n1)Nc1ccc(nc1)C1CCNCC1
• InChI: InChI=1S/C16H21N5/c1-11-9-12(2)20-16(19-11)21-14-3-4-15(18-10-14)13-5-7-17-8-6-13/h3-4,9-10,13,17H,5-8H2,1-2H3,(H,19,20,21)
• InChIKey: KRPLLJTTWGSSJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-N-[6-(piperidin-4-yl)pyridin-3-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4,6-dimethyl-N-[6-(piperidin-4-yl)pyridin-3-yl]pyrimidin-2-amine
• Synonyms: (4,6-Dimethyl-pyrimidin-2-yl)-(1',2',3',4',5',6'-hexahydro-[2,4']bipyridinyl-5-yl)-amine

Database IDs

• MDL Number: MFCD19691438
• PubChem SID: 162028084
• PubChem CID: 66509690

CALCULATED PROPERTIES

• Acid pKa: 12.425317
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7858893
• LogD (pH = 7.4): -1.0690923
• Log P: 1.4484632
• Molar Refractivity: 83.2037 cm^3
• Polarizability: 31.82491 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false