4-methyl-2-(methylsulfanyl)-6-(piperazin-1-yl)pyrimidine

• ChemBase ID: 812588
• Molecular Formular: C10H16N4S
• Molecular Mass: 224.32584
• Monoisotopic Mass: 224.10956753
• SMILES: c1c(nc(nc1N1CCNCC1)SC)C
• Canonical SMILES: CSc1nc(cc(n1)C)N1CCNCC1
• InChI: InChI=1S/C10H16N4S/c1-8-7-9(13-10(12-8)15-2)14-5-3-11-4-6-14/h7,11H,3-6H2,1-2H3
• InChIKey: GKPDUYQDKLGIDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(methylsulfanyl)-6-(piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 4-methyl-2-(methylsulfanyl)-6-(piperazin-1-yl)pyrimidine
• Synonyms: 4-METHYL-2-(METHYLTHIO)-6-PIPERAZIN-1-YLPYRIMIDINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0557249
• LogD (pH = 7.4): 0.2524096
• Log P: 1.6546818
• Molar Refractivity: 65.5162 cm^3
• Polarizability: 24.518003 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%