N-(3-methylpyridin-2-yl)-4-(piperidin-3-yl)pyrimidin-2-amine dihydrochloride

• ChemBase ID: 62981
• Molecular Formular: C15H21Cl2N5
• Molecular Mass: 342.26674
• Monoisotopic Mass: 341.11740106
• SMILES: N(c1nc(C2CNCCC2)ccn1)c1ncccc1C.Cl.Cl
• Canonical SMILES: Cc1cccnc1Nc1nccc(n1)C1CCCNC1.Cl.Cl
• InChI: InChI=1S/C15H19N5.2ClH/c1-11-4-2-8-17-14(11)20-15-18-9-6-13(19-15)12-5-3-7-16-10-12;;/h2,4,6,8-9,12,16H,3,5,7,10H2,1H3,(H,17,18,19,20);2*1H
• InChIKey: JNUYTQIAKZSBQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606223
• PubChem SID: 162028720
• PubChem CID: 71298943

CALCULATED PROPERTIES

• Acid pKa: 10.556336
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9211477
• LogD (pH = 7.4): 0.19324535
• Log P: 2.1567404
• Molar Refractivity: 79.2214 cm^3
• Polarizability: 30.061985 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