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

C17H14ClN5O4S — CID 163243517

IUPAC6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyrazine-2-carboxylic acid
SMILESCc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cncc(C(=O)O)n2)n1
InChIInChI=1S/C17H14ClN5O4S/c1-9-4-3-5-10(2)15(9)11-6-13(18)22-17(21-11)23-28(26,27)14-8-19-7-12(20-14)16(24)25/h3-8H,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyAHCPXHFEJJSTTJ-UHFFFAOYSA-N
MW419.85 g/mol
LogP2.70
Rot. Bonds5

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

6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyrazine-2-carboxylic acid (PubChem CID 163243517) has the molecular formula C17H14ClN5O4S and a molecular weight of 419.85 g/mol. Its IUPAC name is 6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyrazine-2-carboxylic acid
PubChem CID163243517
Molecular FormulaC17H14ClN5O4S
Molecular Weight419.85 g/mol
Exact Mass419.05
IUPAC Name6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyrazine-2-carboxylic acid
SMILESCc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cncc(C(=O)O)n2)n1
InChIInChI=1S/C17H14ClN5O4S/c1-9-4-3-5-10(2)15(9)11-6-13(18)22-17(21-11)23-28(26,27)14-8-19-7-12(20-14)16(24)25/h3-8H,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyAHCPXHFEJJSTTJ-UHFFFAOYSA-N
XLogP2.70
TPSA135.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyrazine-2-carboxylic acid (CID 163243517) is 6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyrazine-2-carboxylic acid is Cc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cncc(C(=O)O)n2)n1.
What is the InChIKey of 6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyrazine-2-carboxylic acid?
The InChIKey is AHCPXHFEJJSTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O4S/c1-9-4-3-5-10(2)15(9)11-6-13(18)22-17(21-11)23-28(26,27)14-8-19-7-12(20-14)16(24)25/h3-8H,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]pyrazine-2-carboxylic acid?
6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyrazine-2-carboxylic acid has a molecular weight of 419.85 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 163243517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).