4-(piperidin-2-yl)-N-(pyridin-2-yl)pyrimidin-2-amine dihydrochloride

• ChemBase ID: 62984
• Molecular Formular: C14H19Cl2N5
• Molecular Mass: 328.24016
• Monoisotopic Mass: 327.10175099
• SMILES: c1(nc(C2NCCCC2)ccn1)Nc1ncccc1.Cl.Cl
• Canonical SMILES: C1CCC(NC1)c1ccnc(n1)Nc1ccccn1.Cl.Cl
• InChI: InChI=1S/C14H17N5.2ClH/c1-3-8-15-11(5-1)12-7-10-17-14(18-12)19-13-6-2-4-9-16-13;;/h2,4,6-7,9-11,15H,1,3,5,8H2,(H,16,17,18,19);2*1H
• InChIKey: SYESHBCFYPMLKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606226
• PubChem SID: 162028723
• PubChem CID: 71298945

CALCULATED PROPERTIES

• Acid pKa: 9.946304
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.45616317
• LogD (pH = 7.4): 1.3280693
• Log P: 2.1281555
• Molar Refractivity: 73.9242 cm^3
• Polarizability: 28.37255 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