2-[({[4,6-bis(2H3)methoxypyrimidin-2-yl]carbamoyl}amino)sulfonyl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase ID: 175092
• Molecular Formular: C15H18N6O6S
• Molecular Mass: 410.40502
• Monoisotopic Mass: 410.10085333
• SMILES: c1ccc(c(n1)S(=O)(=O)NC(=O)Nc1nc(cc(n1)OC)OC)C(=O)N(C)C
• Canonical SMILES: COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)
• InChIKey: RTCOGUMHFFWOJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[4,6-bis(^2H₃)methoxypyrimidin-2-yl]carbamoyl}amino)sulfonyl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: 2-({[4,6-bis(^2H₃)methoxypyrimidin-2-yl]carbamoyl}aminosulfonyl)-N,N-dimethylpyridine-3-carboxamide
• Synonyms: 2-[[[[(4,6-Dimethoxy-d6-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-N,N-dimethyl-3-pyridinecarboxamide; Accent-d6; DPX-V 9360-d6; EMA 1534-d6; HU 195-d6; Milagro-d6; Motivell-d6; SL 950-d6; Nicosulfuron-d6

Database IDs

• CAS Number: 1189419-41-7
• PubChem SID: 164231002
• PubChem CID: 46782471

CALCULATED PROPERTIES

• Acid pKa: 4.975916
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 0.2815086
• LogD (pH = 7.4): -0.15126456
• Log P: 0.7792096
• Molar Refractivity: 100.1057 cm^3
• Polarizability: 37.406693 Å^3
• Polar Surface Area: 152.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Water
• Apperance: White Solid
• Melting Point: 156-159°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - N399502

Post-emergence sulfonylurea herbicide.

REFERENCES

• Gubbiga, N.G., et al.: Weed Technol., 9, 574 (1995)
• Ukrainczyk, L., et al.: J. Agric. Food Chem., 43, 855 (1995)