5-(piperazine-1-sulfonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 115939
• Molecular Formular: C8H12N4O4S
• Molecular Mass: 260.27028
• Monoisotopic Mass: 260.05792588
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1CCNCC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C8H12N4O4S/c13-7-6(5-10-8(14)11-7)17(15,16)12-3-1-9-2-4-12/h5,9H,1-4H2,(H2,10,11,13,14)
• InChIKey: LWSZXOWRPPAFFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperazine-1-sulfonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(piperazine-1-sulfonyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-(Piperazine-1-sulfonyl)-1H-pyrimidine-2,4-dione hydrocloride

Database IDs

• PubChem SID: 162106991
• PubChem CID: 17016002

CALCULATED PROPERTIES

• Acid pKa: 9.260368
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.942785
• LogD (pH = 7.4): -2.485585
• Log P: -2.2810955
• Molar Refractivity: 58.6625 cm^3
• Polarizability: 23.248625 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -3.046

Product Information

• Purity: 95%
• Salt Data: HCl