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

• ChemBase ID: 84442
• Molecular Formular: C8H13N5S
• Molecular Mass: 211.28732
• Monoisotopic Mass: 211.08916644
• SMILES: n1c(nc(nc1SC)N)N1CCCC1
• Canonical SMILES: CSc1nc(nc(n1)N)N1CCCC1
• InChI: InChI=1S/C8H13N5S/c1-14-8-11-6(9)10-7(12-8)13-4-2-3-5-13/h2-5H2,1H3,(H2,9,10,11,12)
• InChIKey: PYYITVPEUGKVSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-6-(pyrrolidin-1-yl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-(methylsulfanyl)-6-(pyrrolidin-1-yl)-1,3,5-triazin-2-amine
• Synonyms: 4-(methylthio)-6-tetrahydro-1H-pyrrol-1-yl-1,3,5-triazin-2-amine

Database IDs

• CAS Number: 175204-64-5
• MDL Number: MFCD00052769
• PubChem SID: 162071558
• PubChem CID: 2782096

CALCULATED PROPERTIES

• Acid pKa: 15.697513
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7571336
• LogD (pH = 7.4): 2.1952639
• Log P: 2.2052226
• Molar Refractivity: 61.7885 cm^3
• Polarizability: 21.508987 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%