4-(methylsulfanyl)-6-(piperidin-1-yl)-1,3,5-triazin-2-amine

• ChemBase ID: 84443
• Molecular Formular: C9H15N5S
• Molecular Mass: 225.3139
• Monoisotopic Mass: 225.10481651
• SMILES: n1c(nc(nc1SC)N)N1CCCCC1
• Canonical SMILES: CSc1nc(N)nc(n1)N1CCCCC1
• InChI: InChI=1S/C9H15N5S/c1-15-9-12-7(10)11-8(13-9)14-5-3-2-4-6-14/h2-6H2,1H3,(H2,10,11,12,13)
• InChIKey: YZOGJJYRAKOFKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-6-(piperidin-1-yl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-(methylsulfanyl)-6-(piperidin-1-yl)-1,3,5-triazin-2-amine
• Synonyms: 4-(methylthio)-6-piperidino-1,3,5-triazin-2-amine

Database IDs

• CAS Number: 101071-66-3
• MDL Number: MFCD00052771
• PubChem SID: 162071559
• PubChem CID: 2782097

CALCULATED PROPERTIES

• Acid pKa: 15.6975155
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2016928
• LogD (pH = 7.4): 2.6398323
• Log P: 2.6497912
• Molar Refractivity: 66.3895 cm^3
• Polarizability: 23.342688 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%