sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]sulfonyl]azanide

C15H13F3N5NaO7S — CID 15764724

IUPACsodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]sulfonyl]azanide
SMILESCOC(=O)c1ccc(C(F)(F)F)nc1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1.[Na+]
InChIInChI=1S/C15H14F3N5O7S.Na/c1-28-9-6-10(29-2)21-13(20-9)22-14(25)23-31(26,27)11-7(12(24)30-3)4-5-8(19-11)15(16,17)18;/h4-6H,1-3H3,(H2,20,21,22,23,25);/q;+1/p-1
InChIKeyJKPSVOHVUGMYGH-UHFFFAOYSA-M
MW487.35 g/mol
LogP-1.01
Rot. Bonds6

About sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]sulfonyl]azanide

sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]sulfonyl]azanide (PubChem CID 15764724) has the molecular formula C15H13F3N5NaO7S and a molecular weight of 487.35 g/mol. Its IUPAC name is sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]sulfonyl]azanide.

Molecular Properties

Compound Namesodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]sulfonyl]azanide
PubChem CID15764724
Molecular FormulaC15H13F3N5NaO7S
Molecular Weight487.35 g/mol
Exact Mass487.04
IUPAC Namesodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]sulfonyl]azanide
SMILESCOC(=O)c1ccc(C(F)(F)F)nc1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1.[Na+]
InChIInChI=1S/C15H14F3N5O7S.Na/c1-28-9-6-10(29-2)21-13(20-9)22-14(25)23-31(26,27)11-7(12(24)30-3)4-5-8(19-11)15(16,17)18;/h4-6H,1-3H3,(H2,20,21,22,23,25);/q;+1/p-1
InChIKeyJKPSVOHVUGMYGH-UHFFFAOYSA-M
XLogP-1.01
TPSA160.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]sulfonyl]azanide with MolForge

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Related Compounds

Flupyrsulfuron-methyl
CID 170354
Flupyrsulfuron
CID 132910
Methyl 2-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 100975558
N-(4,6-dimethoxypyrimidin-2-yl)-N'-[[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]sulfonyl]carbamimidate
CID 9604449
3-Pyridinecarboxylic acid, 2-(((((4,6-dimethoxy-2-pyrimidinyl)amino)carbonyl)amino)sulfonyl)-6-(trifluoromethyl)-, methyl ester, sodium salt (1:1)
CID 44152368
6-(difluoromethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide
CID 14458347
Methyl 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 18755510
2-[(4,6-Dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 18755521
Methyl 2-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22008251
1-(4,6-Dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 6-(trifluoromethyl)pyridine-3-carboxylate
CID 22274933
Methyl 2-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 23109792
(4,6-Dimethoxypyrimidin-2-yl)carbamoylsulfamoyl 6-(trifluoromethyl)pyridine-3-carboxylate
CID 23192915

Frequently Asked Questions

What is the IUPAC name of sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]sulfonyl]azanide?
The IUPAC name of sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]sulfonyl]azanide (CID 15764724) is sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]sulfonyl]azanide.
What is the SMILES notation for sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]sulfonyl]azanide?
The canonical SMILES for sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]sulfonyl]azanide is COC(=O)c1ccc(C(F)(F)F)nc1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1.[Na+].
What is the InChIKey of sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]sulfonyl]azanide?
The InChIKey is JKPSVOHVUGMYGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14F3N5O7S.Na/c1-28-9-6-10(29-2)21-13(20-9)22-14(25)23-31(26,27)11-7(12(24)30-3)4-5-8(19-11)15(16,17)18;/h4-6H,1-3H3,(H2,20,21,22,23,25);/q;+1/p-1.
What are the key properties of sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]sulfonyl]azanide?
sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]sulfonyl]azanide has a molecular weight of 487.35 g/mol, XLogP of -1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[[3-methoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]sulfonyl]azanide is sourced from PubChem (CID 15764724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).