6-(piperidin-4-ylmethyl)-N-(pyridin-2-yl)pyrimidin-4-amine hydrochloride

• ChemBase ID: 62903
• Molecular Formular: C15H20ClN5
• Molecular Mass: 305.8058
• Monoisotopic Mass: 305.14072335
• SMILES: c1(ncnc(c1)CC1CCNCC1)Nc1ncccc1.Cl
• Canonical SMILES: N1CCC(CC1)Cc1ncnc(c1)Nc1ccccn1.Cl
• InChI: InChI=1S/C15H19N5.ClH/c1-2-6-17-14(3-1)20-15-10-13(18-11-19-15)9-12-4-7-16-8-5-12;/h1-3,6,10-12,16H,4-5,7-9H2,(H,17,18,19,20);1H
• InChIKey: QNLAJNCWVBWORK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperidin-4-ylmethyl)-N-(pyridin-2-yl)pyrimidin-4-amine hydrochloride
• IUPAC Traditional name: 6-(piperidin-4-ylmethyl)-N-(pyridin-2-yl)pyrimidin-4-amine hydrochloride
• Synonyms: (6-Piperidin-4-ylmethyl-pyrimidin-4-yl)-pyridin-2-yl-amine hydrochloride

Database IDs

• MDL Number: MFCD21606161
• PubChem SID: 162028642
• PubChem CID: 71298893

CALCULATED PROPERTIES

• Acid pKa: 12.882173
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5432781
• LogD (pH = 7.4): -0.8929809
• Log P: 1.8844534
• Molar Refractivity: 79.2768 cm^3
• Polarizability: 30.136505 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false