6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylic acid

C18H15ClN4O4S — CID 163242772

IUPAC6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylic acid
SMILESCc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(C(=O)O)n2)n1
InChIInChI=1S/C18H15ClN4O4S/c1-10-5-3-6-11(2)16(10)13-9-14(19)22-18(21-13)23-28(26,27)15-8-4-7-12(20-15)17(24)25/h3-9H,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyKRHYNQOZSLQUGS-UHFFFAOYSA-N
MW418.86 g/mol
LogP3.31
Rot. Bonds5

About 6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylic acid

6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylic acid (PubChem CID 163242772) has the molecular formula C18H15ClN4O4S and a molecular weight of 418.86 g/mol. Its IUPAC name is 6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylic acid
PubChem CID163242772
Molecular FormulaC18H15ClN4O4S
Molecular Weight418.86 g/mol
Exact Mass418.05
IUPAC Name6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylic acid
SMILESCc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(C(=O)O)n2)n1
InChIInChI=1S/C18H15ClN4O4S/c1-10-5-3-6-11(2)16(10)13-9-14(19)22-18(21-13)23-28(26,27)15-8-4-7-12(20-15)17(24)25/h3-9H,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyKRHYNQOZSLQUGS-UHFFFAOYSA-N
XLogP3.31
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,6-Dichloropyridine-2-carboxylic acid;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea
CID 132010620
3-[[4-Chloro-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243037
3-[[4-Chloro-6-(2-methylphenyl)-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243042
3-[[4-Chloro-6-(2,6-dimethylphenyl)-5-fluoropyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243047
3-[[4-Chloro-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243221
3-[[4-Chloro-6-(4-fluoro-2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163245061
2-[2-[[Carbamoyl-(2-carboxyphenyl)sulfonylcarbamoyl]amino]-6-chloropyrimidin-4-yl]benzoic acid
CID 20188682
4-Amino-3,6-dichloropyridine-2-carboxylic acid;2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 52914989
Methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoate
CID 155169707
3-[[4-[2,6-Bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoic acid
CID 155169732
Methyl 3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoate
CID 155169762
3-(N-(4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl)sulfamoyl)benzoic acid
CID 155169779

Frequently Asked Questions

What is the IUPAC name of 6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylic acid (CID 163242772) is 6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylic acid is Cc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(C(=O)O)n2)n1.
What is the InChIKey of 6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylic acid?
The InChIKey is KRHYNQOZSLQUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O4S/c1-10-5-3-6-11(2)16(10)13-9-14(19)22-18(21-13)23-28(26,27)15-8-4-7-12(20-15)17(24)25/h3-9H,1-2H3,(H,24,25)(H,21,22,23).
What are the key properties of 6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylic acid?
6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylic acid has a molecular weight of 418.86 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 163242772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).