2-methyl-N-(3-methyl-1H-pyrazol-5-yl)-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase ID: 62678
• Molecular Formular: C14H20N6
• Molecular Mass: 272.3488
• Monoisotopic Mass: 272.17494467
• SMILES: c1(cc(n[nH]1)C)Nc1nc(nc(c1)C1CCNCC1)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)Nc1[nH]nc(c1)C
• InChI: InChI=1S/C14H20N6/c1-9-7-14(20-19-9)18-13-8-12(16-10(2)17-13)11-3-5-15-6-4-11/h7-8,11,15H,3-6H2,1-2H3,(H2,16,17,18,19,20)
• InChIKey: YPAXMGSAQMEMTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(3-methyl-1H-pyrazol-5-yl)-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-N-(5-methyl-2H-pyrazol-3-yl)-6-(piperidin-4-yl)pyrimidin-4-amine
• Synonyms: (2-Methyl-6-piperidin-4-yl-pyrimidin-4-yl)-(5-methyl-2H-pyrazol-3-yl)-amine

Database IDs

• MDL Number: MFCD21606039
• PubChem SID: 162028417
• PubChem CID: 66509321

CALCULATED PROPERTIES

• Acid pKa: 14.16504
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1797655
• LogD (pH = 7.4): -1.3136865
• Log P: 1.180324
• Molar Refractivity: 78.7017 cm^3
• Polarizability: 29.525558 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false