6-methyl-N-(3-methylpyridin-2-yl)-2-(piperidin-3-yl)pyrimidin-4-amine hydrochloride

• ChemBase ID: 62802
• Molecular Formular: C16H22ClN5
• Molecular Mass: 319.83238
• Monoisotopic Mass: 319.15637341
• SMILES: c1(nc(Nc2ncccc2C)cc(n1)C)C1CNCCC1.Cl
• Canonical SMILES: Cc1cc(nc(n1)C1CCCNC1)Nc1ncccc1C.Cl
• InChI: InChI=1S/C16H21N5.ClH/c1-11-5-3-8-18-15(11)20-14-9-12(2)19-16(21-14)13-6-4-7-17-10-13;/h3,5,8-9,13,17H,4,6-7,10H2,1-2H3,(H,18,19,20,21);1H
• InChIKey: BMCQDKMDCUYSAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-(3-methylpyridin-2-yl)-2-(piperidin-3-yl)pyrimidin-4-amine hydrochloride
• IUPAC Traditional name: 6-methyl-N-(3-methylpyridin-2-yl)-2-(piperidin-3-yl)pyrimidin-4-amine hydrochloride
• Synonyms: (6-Methyl-2-piperidin-3-yl-pyrimidin-4-yl)-(3-methyl-pyridin-2-yl)-amine hydrochloride

Database IDs

• MDL Number: MFCD21606080
• PubChem SID: 162028541
• PubChem CID: 71298814

CALCULATED PROPERTIES

• Acid pKa: 13.413461
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.868107
• LogD (pH = 7.4): 0.64771336
• Log P: 2.7358344
• Molar Refractivity: 84.2133 cm^3
• Polarizability: 31.824389 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