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

• ChemBase ID: 62973
• Molecular Formular: C13H17N5S
• Molecular Mass: 275.37258
• Monoisotopic Mass: 275.12046657
• SMILES: c1(Nc2nccs2)nc(nc(c1)C1CNCCC1)C
• Canonical SMILES: Cc1nc(Nc2nccs2)cc(n1)C1CCCNC1
• InChI: InChI=1S/C13H17N5S/c1-9-16-11(10-3-2-4-14-8-10)7-12(17-9)18-13-15-5-6-19-13/h5-7,10,14H,2-4,8H2,1H3,(H,15,16,17,18)
• InChIKey: IXFZALAZQYBHEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606215
• PubChem SID: 162028712
• PubChem CID: 66509318

CALCULATED PROPERTIES

• Acid pKa: 9.233582
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2003253
• LogD (pH = 7.4): -0.1250226
• Log P: 1.3518294
• Molar Refractivity: 75.6972 cm^3
• Polarizability: 28.742716 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