[3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate

C13H15ClN6O8S — CID 22074860

IUPAC[3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate
SMILESCOC(=O)Oc1c(Cl)nn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C13H15ClN6O8S/c1-20-10(8(9(14)18-20)28-13(22)27-4)29(23,24)19-12(21)17-11-15-6(25-2)5-7(16-11)26-3/h5H,1-4H3,(H2,15,16,17,19,21)
InChIKeyRAQIHKADUIRSIH-UHFFFAOYSA-N
MW450.82 g/mol
LogP0.54
Rot. Bonds6

About [3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate

[3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate (PubChem CID 22074860) has the molecular formula C13H15ClN6O8S and a molecular weight of 450.82 g/mol. Its IUPAC name is [3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate.

Molecular Properties

Compound Name[3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate
PubChem CID22074860
Molecular FormulaC13H15ClN6O8S
Molecular Weight450.82 g/mol
Exact Mass450.04
IUPAC Name[3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate
SMILESCOC(=O)Oc1c(Cl)nn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C13H15ClN6O8S/c1-20-10(8(9(14)18-20)28-13(22)27-4)29(23,24)19-12(21)17-11-15-6(25-2)5-7(16-11)26-3/h5H,1-4H3,(H2,15,16,17,19,21)
InChIKeyRAQIHKADUIRSIH-UHFFFAOYSA-N
XLogP0.54
TPSA172.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.82
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

1-(3-chloro-1,4-dimethylpyrazol-5-yl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 91269857
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
[5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate
CID 23158784
1-(2-chloro-6-propoxyimidazo[1,2-b]pyridazin-3-yl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 14422335
1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
CID 19607508
2-chloropyrazine;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
CID 139391187
methyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 13364392
1-[(4-chloro-1,3-thiazol-5-yl)sulfonyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 13228698
1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-[methyl(methylsulfonyl)amino]prop-2-enylsulfonyl]urea
CID 174284655
1-(5-chloro-2-hydroxyphenyl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea;methanesulfonic acid
CID 88686342
ethyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 13364395
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(1-methyl-4-prop-1-enylpyrazol-5-yl)sulfonylurea
CID 54526151

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate?
The IUPAC name of [3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate (CID 22074860) is [3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate.
What is the SMILES notation for [3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate?
The canonical SMILES for [3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate is COC(=O)Oc1c(Cl)nn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.
What is the InChIKey of [3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate?
The InChIKey is RAQIHKADUIRSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN6O8S/c1-20-10(8(9(14)18-20)28-13(22)27-4)29(23,24)19-12(21)17-11-15-6(25-2)5-7(16-11)26-3/h5H,1-4H3,(H2,15,16,17,19,21).
What are the key properties of [3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate?
[3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate has a molecular weight of 450.82 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate is sourced from PubChem (CID 22074860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).