6-chloro-2-(methylsulfanyl)-N-propylpyrimidin-4-amine

• ChemBase ID: 75805
• Molecular Formular: C8H12ClN3S
• Molecular Mass: 217.71898
• Monoisotopic Mass: 217.04404608
• SMILES: n1c(nc(cc1Cl)NCCC)SC
• Canonical SMILES: CCCNc1cc(Cl)nc(n1)SC
• InChI: InChI=1S/C8H12ClN3S/c1-3-4-10-7-5-6(9)11-8(12-7)13-2/h5H,3-4H2,1-2H3,(H,10,11,12)
• InChIKey: HAKZYDKVDFZKHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(methylsulfanyl)-N-propylpyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-2-(methylsulfanyl)-N-propylpyrimidin-4-amine
• Synonyms: 6-Chloro-2-(methylthio)-N-propylpyrimidin-4-amine; 4-Chloro-2-(methylthio)-6-(propylamino)pyrimidine

Database IDs

• CAS Number: 261765-64-4
• MDL Number: MFCD09800999
• PubChem SID: 162040723
• PubChem CID: 11042192

CALCULATED PROPERTIES

• Polarizability: 22.073532 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.894909
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1242955
• LogD (pH = 7.4): 3.1274858
• Log P: 3.1275265
• Molar Refractivity: 61.0732 cm^3

PROPERTIES

Safety Information

• Storage Warning: Irritant