2-{[4-(pyrimidin-2-yl)piperazin-1-yl]sulfonyl}ethan-1-amine

• ChemBase ID: 117376
• Molecular Formular: C10H17N5O2S
• Molecular Mass: 271.33928
• Monoisotopic Mass: 271.11029581
• SMILES: S(=O)(=O)(N1CCN(c2ncccn2)CC1)CCN
• Canonical SMILES: NCCS(=O)(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C10H17N5O2S/c11-2-9-18(16,17)15-7-5-14(6-8-15)10-12-3-1-4-13-10/h1,3-4H,2,5-9,11H2
• InChIKey: LBPJWEFPLQGVDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(pyrimidin-2-yl)piperazin-1-yl]sulfonyl}ethan-1-amine
• IUPAC Traditional name: 2-[4-(pyrimidin-2-yl)piperazin-1-ylsulfonyl]ethanamine
• Synonyms: {2-[(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl]ethyl}amine

Database IDs

• MDL Number: MFCD09813264
• PubChem SID: 162102034
• PubChem CID: 20119903

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.9301665
• LogD (pH = 7.4): -2.3215292
• Log P: -1.2391765
• Molar Refractivity: 69.0928 cm^3
• Polarizability: 26.904728 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -2.748

Product Information

• Purity: 95+%