3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]indole-1-carboxylic acid

C16H15N5O7S — CID 70416029

IUPAC3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]indole-1-carboxylic acid
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cn(C(=O)O)c3ccccc23)n1
InChIInChI=1S/C16H15N5O7S/c1-27-12-7-13(28-2)18-14(17-12)19-15(22)20-29(25,26)11-8-21(16(23)24)10-6-4-3-5-9(10)11/h3-8H,1-2H3,(H,23,24)(H2,17,18,19,20,22)
InChIKeyWYCHDADZWRAGOP-UHFFFAOYSA-N
MW421.39 g/mol
LogP1.49
Rot. Bonds5

About 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]indole-1-carboxylic acid

3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]indole-1-carboxylic acid (PubChem CID 70416029) has the molecular formula C16H15N5O7S and a molecular weight of 421.39 g/mol. Its IUPAC name is 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]indole-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]indole-1-carboxylic acid
PubChem CID70416029
Molecular FormulaC16H15N5O7S
Molecular Weight421.39 g/mol
Exact Mass421.07
IUPAC Name3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]indole-1-carboxylic acid
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cn(C(=O)O)c3ccccc23)n1
InChIInChI=1S/C16H15N5O7S/c1-27-12-7-13(28-2)18-14(17-12)19-15(22)20-29(25,26)11-8-21(16(23)24)10-6-4-3-5-9(10)11/h3-8H,1-2H3,(H,23,24)(H2,17,18,19,20,22)
InChIKeyWYCHDADZWRAGOP-UHFFFAOYSA-N
XLogP1.49
TPSA161.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-1-hydroxyethyl)phenyl]sulfonylurea
CID 18934187
1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 18934189
1-(2-hydroxyphenyl)sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 14774716
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
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-[(1S,2R)-2-fluoro-1-hydroxypropyl]phenyl]sulfonylurea
CID 101077371
2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 23177681
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-thiophen-2-ylphenyl)sulfonylurea
CID 13366185
1-(4,6-dimethoxypyrimidin-2-yl)-3-imidazo[1,2-a]pyridin-3-ylsulfonylurea
CID 14421814
1-(2-bromoimidazo[1,2-a]pyridin-3-yl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 14421903
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]sulfonylurea
CID 14421835

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]indole-1-carboxylic acid?
The IUPAC name of 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]indole-1-carboxylic acid (CID 70416029) is 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]indole-1-carboxylic acid.
What is the SMILES notation for 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]indole-1-carboxylic acid?
The canonical SMILES for 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]indole-1-carboxylic acid is COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cn(C(=O)O)c3ccccc23)n1.
What is the InChIKey of 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]indole-1-carboxylic acid?
The InChIKey is WYCHDADZWRAGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O7S/c1-27-12-7-13(28-2)18-14(17-12)19-15(22)20-29(25,26)11-8-21(16(23)24)10-6-4-3-5-9(10)11/h3-8H,1-2H3,(H,23,24)(H2,17,18,19,20,22).
What are the key properties of 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]indole-1-carboxylic acid?
3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]indole-1-carboxylic acid has a molecular weight of 421.39 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]indole-1-carboxylic acid is sourced from PubChem (CID 70416029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).