N'-[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfonyl]pyridine-4-carbohydrazide

• ChemBase ID: 76832
• Molecular Formular: C11H11N5O5S
• Molecular Mass: 325.30054
• Monoisotopic Mass: 325.04808948
• SMILES: S(=O)(=O)(c1c([nH]c(=O)[nH]c1=O)C)NNC(=O)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)NNS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C11H11N5O5S/c1-6-8(10(18)14-11(19)13-6)22(20,21)16-15-9(17)7-2-4-12-5-3-7/h2-5,16H,1H3,(H,15,17)(H2,13,14,18,19)
• InChIKey: WMPAXWJRRGZHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfonyl]pyridine-4-carbohydrazide
• IUPAC Traditional name: N'-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-ylsulfonyl)pyridine-4-carbohydrazide
• Synonyms: 2,4-Dioxo-6-methyl-N'-5'-(pyridin-4-ylcarbonyl)-1,2,3,4-tetrahydropyrimidine-5-sulphonohydrazide; N'-[(2,4-Dioxo-6-methyl-1,2,3,4-tetrahydropyrimidin-5-yl)sulphonyl]isonicotinohydrazide

Database IDs

• MDL Number: MFCD02339902
• PubChem SID: 162041734
• PubChem CID: 2061016

CALCULATED PROPERTIES

• Acid pKa: 9.41075
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.9451232
• LogD (pH = 7.4): -1.939896
• Log P: -1.943394
• Molar Refractivity: 75.3123 cm^3
• Polarizability: 28.528015 Å^3
• Polar Surface Area: 146.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant