ethyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-(pyridin-2-ylmethyl)pyrazole-4-carboxylate

C19H21N7O7S — CID 19839496

IUPACethyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-(pyridin-2-ylmethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccn2)nc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C19H21N7O7S/c1-4-33-17(27)13-11-26(10-12-7-5-6-8-20-12)24-16(13)34(29,30)25-19(28)23-18-21-14(31-2)9-15(22-18)32-3/h5-9,11H,4,10H2,1-3H3,(H2,21,22,23,25,28)
InChIKeyGJNBYAIRNSUOOB-UHFFFAOYSA-N
MW491.49 g/mol
LogP0.82
Rot. Bonds9

About ethyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-(pyridin-2-ylmethyl)pyrazole-4-carboxylate

ethyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-(pyridin-2-ylmethyl)pyrazole-4-carboxylate (PubChem CID 19839496) has the molecular formula C19H21N7O7S and a molecular weight of 491.49 g/mol. Its IUPAC name is ethyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-(pyridin-2-ylmethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-(pyridin-2-ylmethyl)pyrazole-4-carboxylate
PubChem CID19839496
Molecular FormulaC19H21N7O7S
Molecular Weight491.49 g/mol
Exact Mass491.12
IUPAC Nameethyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-(pyridin-2-ylmethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccn2)nc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C19H21N7O7S/c1-4-33-17(27)13-11-26(10-12-7-5-6-8-20-12)24-16(13)34(29,30)25-19(28)23-18-21-14(31-2)9-15(22-18)32-3/h5-9,11H,4,10H2,1-3H3,(H2,21,22,23,25,28)
InChIKeyGJNBYAIRNSUOOB-UHFFFAOYSA-N
XLogP0.82
TPSA176.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.49
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze ethyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-(pyridin-2-ylmethyl)pyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 14721641
ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methoxypyrazole-4-carboxylate
CID 139620302
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]pyridine-3-carboxylic acid
CID 19390517
1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-[ethyl(methylsulfonyl)amino]-2-pyridinyl]sulfonyl]urea
CID 19977699
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide
CID 67617129
ethyl 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-3-(fluoromethyl)benzoate
CID 54536768
ethyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 13364395
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-6-methoxypyridine-3-carboxylic acid
CID 21273967
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693
1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]urea
CID 22118239
1-[(4-amino-3-methylsulfonyl-2-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 21466994
sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-(2-ethoxycarbonylphenoxy)sulfonylazanide
CID 155567264

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-(pyridin-2-ylmethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-(pyridin-2-ylmethyl)pyrazole-4-carboxylate (CID 19839496) is ethyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-(pyridin-2-ylmethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-(pyridin-2-ylmethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-(pyridin-2-ylmethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccccn2)nc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.
What is the InChIKey of ethyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-(pyridin-2-ylmethyl)pyrazole-4-carboxylate?
The InChIKey is GJNBYAIRNSUOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O7S/c1-4-33-17(27)13-11-26(10-12-7-5-6-8-20-12)24-16(13)34(29,30)25-19(28)23-18-21-14(31-2)9-15(22-18)32-3/h5-9,11H,4,10H2,1-3H3,(H2,21,22,23,25,28).
What are the key properties of ethyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-(pyridin-2-ylmethyl)pyrazole-4-carboxylate?
ethyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-(pyridin-2-ylmethyl)pyrazole-4-carboxylate has a molecular weight of 491.49 g/mol, XLogP of 0.82, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-(pyridin-2-ylmethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 19839496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).