methyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-pyridin-2-ylpyrazole-4-carboxylate

C17H17N7O7S — CID 86741857

IUPACmethyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccccn2)nc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C17H17N7O7S/c1-29-12-8-13(30-2)20-16(19-12)21-17(26)23-32(27,28)14-10(15(25)31-3)9-24(22-14)11-6-4-5-7-18-11/h4-9H,1-3H3,(H2,19,20,21,23,26)
InChIKeyAOWDAYNHEFUWJR-UHFFFAOYSA-N
MW463.43 g/mol
LogP0.37
Rot. Bonds7

About methyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-pyridin-2-ylpyrazole-4-carboxylate

methyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 86741857) has the molecular formula C17H17N7O7S and a molecular weight of 463.43 g/mol. Its IUPAC name is methyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID86741857
Molecular FormulaC17H17N7O7S
Molecular Weight463.43 g/mol
Exact Mass463.09
IUPAC Namemethyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccccn2)nc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C17H17N7O7S/c1-29-12-8-13(30-2)20-16(19-12)21-17(26)23-32(27,28)14-10(15(25)31-3)9-24(22-14)11-6-4-5-7-18-11/h4-9H,1-3H3,(H2,19,20,21,23,26)
InChIKeyAOWDAYNHEFUWJR-UHFFFAOYSA-N
XLogP0.37
TPSA176.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.43
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of methyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-pyridin-2-ylpyrazole-4-carboxylate (CID 86741857) is methyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for methyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-pyridin-2-ylpyrazole-4-carboxylate is COC(=O)c1cn(-c2ccccn2)nc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.
What is the InChIKey of methyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is AOWDAYNHEFUWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O7S/c1-29-12-8-13(30-2)20-16(19-12)21-17(26)23-32(27,28)14-10(15(25)31-3)9-24(22-14)11-6-4-5-7-18-11/h4-9H,1-3H3,(H2,19,20,21,23,26).
What are the key properties of methyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
methyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 463.43 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 86741857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).