1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-methyl-1-oxidopyridin-1-ium-2-yl)sulfonylurea

C13H15N5O6S — CID 19866062

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-methyl-1-oxidopyridin-1-ium-2-yl)sulfonylurea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C)ccc[n+]2[O-])n1
InChIInChI=1S/C13H15N5O6S/c1-8-5-4-6-18(20)11(8)25(21,22)17-13(19)16-12-14-9(23-2)7-10(15-12)24-3/h4-7H,1-3H3,(H2,14,15,16,17,19)
InChIKeyFEJCLMWJSUENSM-UHFFFAOYSA-N
MW369.36 g/mol
LogP-0.05
Rot. Bonds5

About 1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-methyl-1-oxidopyridin-1-ium-2-yl)sulfonylurea

1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-methyl-1-oxidopyridin-1-ium-2-yl)sulfonylurea (PubChem CID 19866062) has the molecular formula C13H15N5O6S and a molecular weight of 369.36 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-methyl-1-oxidopyridin-1-ium-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-methyl-1-oxidopyridin-1-ium-2-yl)sulfonylurea
PubChem CID19866062
Molecular FormulaC13H15N5O6S
Molecular Weight369.36 g/mol
Exact Mass369.07
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-methyl-1-oxidopyridin-1-ium-2-yl)sulfonylurea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C)ccc[n+]2[O-])n1
InChIInChI=1S/C13H15N5O6S/c1-8-5-4-6-18(20)11(8)25(21,22)17-13(19)16-12-14-9(23-2)7-10(15-12)24-3/h4-7H,1-3H3,(H2,14,15,16,17,19)
InChIKeyFEJCLMWJSUENSM-UHFFFAOYSA-N
XLogP-0.05
TPSA146.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693
1-(2-hydroxyphenyl)sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 14774716
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-6-methoxypyridine-3-carboxylic acid
CID 21273967
1-(3-chloro-1,4-dimethylpyrazol-5-yl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 91269857
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]pyridine-3-carboxylic acid
CID 19390517
1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 18934189
1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
CID 19607508
1-(4,6-dimethoxypyrimidin-2-yl)-3-imidazo[1,2-a]pyridin-3-ylsulfonylurea
CID 14421814
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea
CID 13057427
N-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2,2,2-trifluoroacetamide
CID 3641925
2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 19418320
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-1-hydroxyethyl)phenyl]sulfonylurea
CID 18934187

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-methyl-1-oxidopyridin-1-ium-2-yl)sulfonylurea?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-methyl-1-oxidopyridin-1-ium-2-yl)sulfonylurea (CID 19866062) is 1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-methyl-1-oxidopyridin-1-ium-2-yl)sulfonylurea.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-methyl-1-oxidopyridin-1-ium-2-yl)sulfonylurea?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-methyl-1-oxidopyridin-1-ium-2-yl)sulfonylurea is COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C)ccc[n+]2[O-])n1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-methyl-1-oxidopyridin-1-ium-2-yl)sulfonylurea?
The InChIKey is FEJCLMWJSUENSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O6S/c1-8-5-4-6-18(20)11(8)25(21,22)17-13(19)16-12-14-9(23-2)7-10(15-12)24-3/h4-7H,1-3H3,(H2,14,15,16,17,19).
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-methyl-1-oxidopyridin-1-ium-2-yl)sulfonylurea?
1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-methyl-1-oxidopyridin-1-ium-2-yl)sulfonylurea has a molecular weight of 369.36 g/mol, XLogP of -0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-methyl-1-oxidopyridin-1-ium-2-yl)sulfonylurea is sourced from PubChem (CID 19866062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).