ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methyl-3H-pyrazole-4-carboxylate

C14H20N6O7S — CID 67710272

IUPACethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1=CN(C)N(S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2)C1
InChIInChI=1S/C14H20N6O7S/c1-5-27-12(21)9-7-19(2)20(8-9)28(23,24)18-14(22)17-13-15-10(25-3)6-11(16-13)26-4/h6-7H,5,8H2,1-4H3,(H2,15,16,17,18,22)
InChIKeyGHQVJCOOZRFXPA-UHFFFAOYSA-N
MW416.42 g/mol
LogP-0.53
Rot. Bonds7

About ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methyl-3H-pyrazole-4-carboxylate

ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methyl-3H-pyrazole-4-carboxylate (PubChem CID 67710272) has the molecular formula C14H20N6O7S and a molecular weight of 416.42 g/mol. Its IUPAC name is ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methyl-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methyl-3H-pyrazole-4-carboxylate
PubChem CID67710272
Molecular FormulaC14H20N6O7S
Molecular Weight416.42 g/mol
Exact Mass416.11
IUPAC Nameethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1=CN(C)N(S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2)C1
InChIInChI=1S/C14H20N6O7S/c1-5-27-12(21)9-7-19(2)20(8-9)28(23,24)18-14(22)17-13-15-10(25-3)6-11(16-13)26-4/h6-7H,5,8H2,1-4H3,(H2,15,16,17,18,22)
InChIKeyGHQVJCOOZRFXPA-UHFFFAOYSA-N
XLogP-0.53
TPSA152.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methyl-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methyl-3H-pyrazole-4-carboxylate (CID 67710272) is ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methyl-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methyl-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methyl-3H-pyrazole-4-carboxylate is CCOC(=O)C1=CN(C)N(S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2)C1.
What is the InChIKey of ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methyl-3H-pyrazole-4-carboxylate?
The InChIKey is GHQVJCOOZRFXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O7S/c1-5-27-12(21)9-7-19(2)20(8-9)28(23,24)18-14(22)17-13-15-10(25-3)6-11(16-13)26-4/h6-7H,5,8H2,1-4H3,(H2,15,16,17,18,22).
What are the key properties of ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methyl-3H-pyrazole-4-carboxylate?
ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methyl-3H-pyrazole-4-carboxylate has a molecular weight of 416.42 g/mol, XLogP of -0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methyl-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 67710272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).