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

C13H16N6O8S — CID 23158784

IUPAC[5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate
SMILESCOC(=O)Oc1cnn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C13H16N6O8S/c1-19-10(7(6-14-19)27-13(21)26-4)28(22,23)18-12(20)17-11-15-8(24-2)5-9(16-11)25-3/h5-6H,1-4H3,(H2,15,16,17,18,20)
InChIKeyGLQSKHYGFVDVKA-UHFFFAOYSA-N
MW416.37 g/mol
LogP-0.12
Rot. Bonds6

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

[5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate (PubChem CID 23158784) has the molecular formula C13H16N6O8S and a molecular weight of 416.37 g/mol. Its IUPAC name is [5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate.

Molecular Properties

Compound Name[5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate
PubChem CID23158784
Molecular FormulaC13H16N6O8S
Molecular Weight416.37 g/mol
Exact Mass416.08
IUPAC Name[5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate
SMILESCOC(=O)Oc1cnn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C13H16N6O8S/c1-19-10(7(6-14-19)27-13(21)26-4)28(22,23)18-12(20)17-11-15-8(24-2)5-9(16-11)25-3/h5-6H,1-4H3,(H2,15,16,17,18,20)
InChIKeyGLQSKHYGFVDVKA-UHFFFAOYSA-N
XLogP-0.12
TPSA172.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.37
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate?
The IUPAC name of [5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate (CID 23158784) is [5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate.
What is the SMILES notation for [5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate?
The canonical SMILES for [5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate is COC(=O)Oc1cnn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.
What is the InChIKey of [5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate?
The InChIKey is GLQSKHYGFVDVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O8S/c1-19-10(7(6-14-19)27-13(21)26-4)28(22,23)18-12(20)17-11-15-8(24-2)5-9(16-11)25-3/h5-6H,1-4H3,(H2,15,16,17,18,20).
What are the key properties of [5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate?
[5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate has a molecular weight of 416.37 g/mol, XLogP of -0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate is sourced from PubChem (CID 23158784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).