1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonohydrazide

• ChemBase ID: 241284
• Molecular Formular: C6H10N4O4S
• Molecular Mass: 234.233
• Monoisotopic Mass: 234.04227582
• SMILES: c1(S(=O)(=O)NN)c(=O)n(c(=O)n(c1)C)C
• Canonical SMILES: NNS(=O)(=O)c1cn(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C6H10N4O4S/c1-9-3-4(15(13,14)8-7)5(11)10(2)6(9)12/h3,8H,7H2,1-2H3
• InChIKey: BRUOEKJVVRPSJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonohydrazide
• IUPAC Traditional name: 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonohydrazide
• Synonyms: 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonohydrazide

Database IDs

• MDL Number: MFCD09804671
• PubChem SID: 164297194
• PubChem CID: 20113721

CALCULATED PROPERTIES

• Acid pKa: 7.5365334
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.014509
• LogD (pH = 7.4): -1.4403261
• Log P: -2.041643
• Molar Refractivity: 52.3912 cm^3
• Polarizability: 20.236864 Å^3
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): -1.631

Product Information

• Purity: 95%