1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(2-fluoroethoxymethyl)thiophen-2-yl]sulfonylurea

C14H17FN4O6S2 — CID 14014026

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(2-fluoroethoxymethyl)thiophen-2-yl]sulfonylurea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2COCCF)n1
InChIInChI=1S/C14H17FN4O6S2/c1-23-10-7-11(24-2)17-13(16-10)18-14(20)19-27(21,22)12-9(3-6-26-12)8-25-5-4-15/h3,6-7H,4-5,8H2,1-2H3,(H2,16,17,18,19,20)
InChIKeyVETLYJCKXYTDEZ-UHFFFAOYSA-N
MW420.44 g/mol
LogP1.55
Rot. Bonds9

About 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(2-fluoroethoxymethyl)thiophen-2-yl]sulfonylurea

1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(2-fluoroethoxymethyl)thiophen-2-yl]sulfonylurea (PubChem CID 14014026) has the molecular formula C14H17FN4O6S2 and a molecular weight of 420.44 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(2-fluoroethoxymethyl)thiophen-2-yl]sulfonylurea.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(2-fluoroethoxymethyl)thiophen-2-yl]sulfonylurea
PubChem CID14014026
Molecular FormulaC14H17FN4O6S2
Molecular Weight420.44 g/mol
Exact Mass420.06
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(2-fluoroethoxymethyl)thiophen-2-yl]sulfonylurea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2COCCF)n1
InChIInChI=1S/C14H17FN4O6S2/c1-23-10-7-11(24-2)17-13(16-10)18-14(20)19-27(21,22)12-9(3-6-26-12)8-25-5-4-15/h3,6-7H,4-5,8H2,1-2H3,(H2,16,17,18,19,20)
InChIKeyVETLYJCKXYTDEZ-UHFFFAOYSA-N
XLogP1.55
TPSA128.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(4,6-dimethylpyrimidin-2-yl)-3-[3-(2-fluoroethoxymethyl)thiophen-2-yl]sulfonylurea
CID 14014028
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-thiophen-2-ylphenyl)sulfonylurea
CID 13366185
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea
CID 13057427
1-[(4-chloro-1,3-thiazol-5-yl)sulfonyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 13228698
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-1-hydroxyethyl)phenyl]sulfonylurea
CID 18934187
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693
1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
CID 19607508
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
methyl 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-3-carboxylate
CID 13390206
1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 18934189
1-(2-bromoimidazo[1,2-a]pyridin-3-yl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 14421903

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(2-fluoroethoxymethyl)thiophen-2-yl]sulfonylurea?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(2-fluoroethoxymethyl)thiophen-2-yl]sulfonylurea (CID 14014026) is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(2-fluoroethoxymethyl)thiophen-2-yl]sulfonylurea.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(2-fluoroethoxymethyl)thiophen-2-yl]sulfonylurea?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(2-fluoroethoxymethyl)thiophen-2-yl]sulfonylurea is COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2COCCF)n1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(2-fluoroethoxymethyl)thiophen-2-yl]sulfonylurea?
The InChIKey is VETLYJCKXYTDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O6S2/c1-23-10-7-11(24-2)17-13(16-10)18-14(20)19-27(21,22)12-9(3-6-26-12)8-25-5-4-15/h3,6-7H,4-5,8H2,1-2H3,(H2,16,17,18,19,20).
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(2-fluoroethoxymethyl)thiophen-2-yl]sulfonylurea?
1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(2-fluoroethoxymethyl)thiophen-2-yl]sulfonylurea has a molecular weight of 420.44 g/mol, XLogP of 1.55, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(2-fluoroethoxymethyl)thiophen-2-yl]sulfonylurea is sourced from PubChem (CID 14014026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).