2-chloropyrazine;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid

C16H17ClN8O7S — CID 139391187

IUPAC2-chloropyrazine;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C(=O)O)cnn2C)n1.Clc1cnccn1
InChIInChI=1S/C12H14N6O7S.C4H3ClN2/c1-18-9(6(5-13-18)10(19)20)26(22,23)17-12(21)16-11-14-7(24-2)4-8(15-11)25-3;5-4-3-6-1-2-7-4/h4-5H,1-3H3,(H,19,20)(H2,14,15,16,17,21);1-3H
InChIKeyGLGSQIJNUHKNGR-UHFFFAOYSA-N
MW500.88 g/mol
LogP0.57
Rot. Bonds6

About 2-chloropyrazine;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid

2-chloropyrazine;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 139391187) has the molecular formula C16H17ClN8O7S and a molecular weight of 500.88 g/mol. Its IUPAC name is 2-chloropyrazine;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name2-chloropyrazine;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID139391187
Molecular FormulaC16H17ClN8O7S
Molecular Weight500.88 g/mol
Exact Mass500.06
IUPAC Name2-chloropyrazine;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C(=O)O)cnn2C)n1.Clc1cnccn1
InChIInChI=1S/C12H14N6O7S.C4H3ClN2/c1-18-9(6(5-13-18)10(19)20)26(22,23)17-12(21)16-11-14-7(24-2)4-8(15-11)25-3;5-4-3-6-1-2-7-4/h4-5H,1-3H3,(H,19,20)(H2,14,15,16,17,21);1-3H
InChIKeyGLGSQIJNUHKNGR-UHFFFAOYSA-N
XLogP0.57
TPSA200.41 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.88
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

7-chloro-3-methylquinoline-8-carboxylic acid;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
CID 137481730
5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
CID 23037854
7-chloro-3-methylquinoline-8-carboxylic acid;3,6-dichloro-2-methoxybenzoic acid;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
CID 137481748
methyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 13364392
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-methylpyrazol-3-yl)sulfonylurea;methyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate
CID 160651983
ethyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 13364395
[5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate
CID 23158784
3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid;methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 155345882
1-(3-chloro-1,4-dimethylpyrazol-5-yl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 91269857
ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamothioylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 14152126
2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 89395751
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-6-methoxypyridine-3-carboxylic acid
CID 21273967

Frequently Asked Questions

What is the IUPAC name of 2-chloropyrazine;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 2-chloropyrazine;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid (CID 139391187) is 2-chloropyrazine;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 2-chloropyrazine;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 2-chloropyrazine;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid is COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C(=O)O)cnn2C)n1.Clc1cnccn1.
What is the InChIKey of 2-chloropyrazine;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is GLGSQIJNUHKNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O7S.C4H3ClN2/c1-18-9(6(5-13-18)10(19)20)26(22,23)17-12(21)16-11-14-7(24-2)4-8(15-11)25-3;5-4-3-6-1-2-7-4/h4-5H,1-3H3,(H,19,20)(H2,14,15,16,17,21);1-3H.
What are the key properties of 2-chloropyrazine;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid?
2-chloropyrazine;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 500.88 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyrazine;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 139391187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).