ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate

C24H32ClN5O5SSi — CID 163243889

IUPACethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)Nc2nc(Cl)cc(-c3c(C)cccc3C)n2)n(COCC[Si](C)(C)C)n1
InChIInChI=1S/C24H32ClN5O5SSi/c1-7-35-23(31)19-14-21(30(28-19)15-34-11-12-37(4,5)6)36(32,33)29-24-26-18(13-20(25)27-24)22-16(2)9-8-10-17(22)3/h8-10,13-14H,7,11-12,15H2,1-6H3,(H,26,27,29)
InChIKeyQWFRYQUHDCVYGA-UHFFFAOYSA-N
MW566.16 g/mol
LogP4.90
Rot. Bonds11

About ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate

ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate (PubChem CID 163243889) has the molecular formula C24H32ClN5O5SSi and a molecular weight of 566.16 g/mol. Its IUPAC name is ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
PubChem CID163243889
Molecular FormulaC24H32ClN5O5SSi
Molecular Weight566.16 g/mol
Exact Mass565.16
IUPAC Nameethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)Nc2nc(Cl)cc(-c3c(C)cccc3C)n2)n(COCC[Si](C)(C)C)n1
InChIInChI=1S/C24H32ClN5O5SSi/c1-7-35-23(31)19-14-21(30(28-19)15-34-11-12-37(4,5)6)36(32,33)29-24-26-18(13-20(25)27-24)22-16(2)9-8-10-17(22)3/h8-10,13-14H,7,11-12,15H2,1-6H3,(H,26,27,29)
InChIKeyQWFRYQUHDCVYGA-UHFFFAOYSA-N
XLogP4.90
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.16
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-Chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-3-carboxylic acid
CID 163243496
5-[[4-Chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-3-carboxylic acid
CID 163243648
3-[[4-Chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid
CID 163243669
Ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate
CID 163243719
Methyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-3-carboxylate
CID 163243729
5-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylic acid
CID 163243805
Ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-methylpyrazole-5-carboxylate
CID 163243906
Ethyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate
CID 163243958
Ethyl 3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanyl-1-methylpyrazole-5-carboxylate
CID 166998435
Ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]pyrazole-3-carboxylate
CID 170407836

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate (CID 163243889) is ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(S(=O)(=O)Nc2nc(Cl)cc(-c3c(C)cccc3C)n2)n(COCC[Si](C)(C)C)n1.
What is the InChIKey of ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate?
The InChIKey is QWFRYQUHDCVYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN5O5SSi/c1-7-35-23(31)19-14-21(30(28-19)15-34-11-12-37(4,5)6)36(32,33)29-24-26-18(13-20(25)27-24)22-16(2)9-8-10-17(22)3/h8-10,13-14H,7,11-12,15H2,1-6H3,(H,26,27,29).
What are the key properties of ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate?
ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate has a molecular weight of 566.16 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 163243889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).