2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-6-(piperidin-3-ylmethyl)pyrimidin-4-amine

• ChemBase ID: 62904
• Molecular Formular: C15H21N5S
• Molecular Mass: 303.42574
• Monoisotopic Mass: 303.1517667
• SMILES: c1(Nc2nc(nc(c2)CC2CNCCC2)C)ncc(s1)C
• Canonical SMILES: Cc1nc(CC2CCCNC2)cc(n1)Nc1ncc(s1)C
• InChI: InChI=1S/C15H21N5S/c1-10-8-17-15(21-10)20-14-7-13(18-11(2)19-14)6-12-4-3-5-16-9-12/h7-8,12,16H,3-6,9H2,1-2H3,(H,17,18,19,20)
• InChIKey: JROBRJZCXUHGJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606162
• PubChem SID: 162028643
• PubChem CID: 66509330

CALCULATED PROPERTIES

• Acid pKa: 10.469417
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.45610175
• LogD (pH = 7.4): 0.28482965
• Log P: 2.3443766
• Molar Refractivity: 85.4056 cm^3
• Polarizability: 32.339096 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