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

C18H15ClN4O4S — CID 163243927

IUPAC2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-4-carboxylic acid
SMILESCc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cc(C(=O)O)ccn2)n1
InChIInChI=1S/C18H15ClN4O4S/c1-10-4-3-5-11(2)16(10)13-9-14(19)22-18(21-13)23-28(26,27)15-8-12(17(24)25)6-7-20-15/h3-9H,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyPYSZOVOTXCDYFY-UHFFFAOYSA-N
MW418.86 g/mol
LogP3.31
Rot. Bonds5

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

2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-4-carboxylic acid (PubChem CID 163243927) has the molecular formula C18H15ClN4O4S and a molecular weight of 418.86 g/mol. Its IUPAC name is 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-4-carboxylic acid
PubChem CID163243927
Molecular FormulaC18H15ClN4O4S
Molecular Weight418.86 g/mol
Exact Mass418.05
IUPAC Name2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-4-carboxylic acid
SMILESCc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cc(C(=O)O)ccn2)n1
InChIInChI=1S/C18H15ClN4O4S/c1-10-4-3-5-11(2)16(10)13-9-14(19)22-18(21-13)23-28(26,27)15-8-12(17(24)25)6-7-20-15/h3-9H,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyPYSZOVOTXCDYFY-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-[[4-[2,6-Bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoic acid
CID 155169732
3-(N-(4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl)sulfamoyl)benzoic acid
CID 155169779
6-[[4-Chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylic acid
CID 163242772
Methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylate
CID 163242879
6-[[4-Chloro-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]pyridine-2-carboxylic acid
CID 163243182
6-[[4-Chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyrazine-2-carboxylic acid
CID 163243517
3-[[4-Chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-5-methylbenzoic acid
CID 163243537
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
Methyl 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-4-carboxylate
CID 163243720
Methyl 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylpyridine-4-carboxylate
CID 163243748
[3-[[4-Chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoyl]oxidanium
CID 163244962

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-4-carboxylic acid (CID 163243927) is 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-4-carboxylic acid is Cc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cc(C(=O)O)ccn2)n1.
What is the InChIKey of 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-4-carboxylic acid?
The InChIKey is PYSZOVOTXCDYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O4S/c1-10-4-3-5-11(2)16(10)13-9-14(19)22-18(21-13)23-28(26,27)15-8-12(17(24)25)6-7-20-15/h3-9H,1-2H3,(H,24,25)(H,21,22,23).
What are the key properties of 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-4-carboxylic acid?
2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-4-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 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 163243927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).