sodium 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate

C15H13F3N5NaO7S — CID 68587697

IUPACsodium 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2nc(C(F)(F)F)cc(C)c2C(=O)[O-])n1.[Na+]
InChIInChI=1S/C15H14F3N5O7S.Na/c1-6-4-7(15(16,17)18)19-11(10(6)12(24)25)31(27,28)23-14(26)22-13-20-8(29-2)5-9(21-13)30-3;/h4-5H,1-3H3,(H,24,25)(H2,20,21,22,23,26);/q;+1/p-1
InChIKeyYZTHEOZHKOAHFE-UHFFFAOYSA-M
MW487.35 g/mol
LogP-2.91
Rot. Bonds6

About sodium 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate

sodium 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 68587697) has the molecular formula C15H13F3N5NaO7S and a molecular weight of 487.35 g/mol. Its IUPAC name is sodium 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namesodium 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID68587697
Molecular FormulaC15H13F3N5NaO7S
Molecular Weight487.35 g/mol
Exact Mass487.04
IUPAC Namesodium 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2nc(C(F)(F)F)cc(C)c2C(=O)[O-])n1.[Na+]
InChIInChI=1S/C15H14F3N5O7S.Na/c1-6-4-7(15(16,17)18)19-11(10(6)12(24)25)31(27,28)23-14(26)22-13-20-8(29-2)5-9(21-13)30-3;/h4-5H,1-3H3,(H,24,25)(H2,20,21,22,23,26);/q;+1/p-1
InChIKeyYZTHEOZHKOAHFE-UHFFFAOYSA-M
XLogP-2.91
TPSA172.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 5-2.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 23177681
1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]urea
CID 22118239
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-6-methoxypyridine-3-carboxylic acid
CID 21273967
1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-methyl-1-oxidopyridin-1-ium-2-yl)sulfonylurea
CID 19866062
1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
CID 19607508
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]sulfonylurea
CID 14421835
N-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2,2,2-trifluoroacetamide
CID 3641925
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]pyridine-3-carboxylic acid
CID 19390517
1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)sulfamoyl]urea
CID 21478088
1-[(4-amino-3-methylsulfonyl-2-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 21466994
2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 19418320
N-(4,6-dimethoxypyrimidin-2-yl)carbamate
CID 22648732

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of sodium 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate (CID 68587697) is sodium 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for sodium 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for sodium 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate is COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2nc(C(F)(F)F)cc(C)c2C(=O)[O-])n1.[Na+].
What is the InChIKey of sodium 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is YZTHEOZHKOAHFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14F3N5O7S.Na/c1-6-4-7(15(16,17)18)19-11(10(6)12(24)25)31(27,28)23-14(26)22-13-20-8(29-2)5-9(21-13)30-3;/h4-5H,1-3H3,(H,24,25)(H2,20,21,22,23,26);/q;+1/p-1.
What are the key properties of sodium 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate?
sodium 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 487.35 g/mol, XLogP of -2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 68587697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).