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

• ChemBase ID: 115940
• Molecular Formular: C10H16N4O4S
• Molecular Mass: 288.32344
• Monoisotopic Mass: 288.08922601
• SMILES: c1(S(=O)(=O)N2CCNCC2)c(=O)n(c(=O)n(c1)C)C
• Canonical SMILES: O=c1n(C)cc(c(=O)n1C)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C10H16N4O4S/c1-12-7-8(9(15)13(2)10(12)16)19(17,18)14-5-3-11-4-6-14/h7,11H,3-6H2,1-2H3
• InChIKey: YNHRCQQSRIEWJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107035
• PubChem CID: 20117764

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.495386
• LogD (pH = 7.4): -2.0323334
• Log P: -1.8337433
• Molar Refractivity: 68.4559 cm^3
• Polarizability: 26.87836 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -2.982

Product Information

• Purity: 95%
• Salt Data: HCl