ethyl 2-[5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate

C14H18N6O7S — CID 57251106

IUPACethyl 2-[5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1cn[nH]c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C14H18N6O7S/c1-4-27-11(21)5-8-7-15-19-12(8)28(23,24)20-14(22)18-13-16-9(25-2)6-10(17-13)26-3/h6-7H,4-5H2,1-3H3,(H,15,19)(H2,16,17,18,20,22)
InChIKeyLYZRJGOUVMEEIJ-UHFFFAOYSA-N
MW414.40 g/mol
LogP-0.17
Rot. Bonds8

About ethyl 2-[5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate

ethyl 2-[5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate (PubChem CID 57251106) has the molecular formula C14H18N6O7S and a molecular weight of 414.40 g/mol. Its IUPAC name is ethyl 2-[5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate
PubChem CID57251106
Molecular FormulaC14H18N6O7S
Molecular Weight414.40 g/mol
Exact Mass414.10
IUPAC Nameethyl 2-[5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1cn[nH]c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C14H18N6O7S/c1-4-27-11(21)5-8-7-15-19-12(8)28(23,24)20-14(22)18-13-16-9(25-2)6-10(17-13)26-3/h6-7H,4-5H2,1-3H3,(H,15,19)(H2,16,17,18,20,22)
InChIKeyLYZRJGOUVMEEIJ-UHFFFAOYSA-N
XLogP-0.17
TPSA174.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate (CID 57251106) is ethyl 2-[5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate is CCOC(=O)Cc1cn[nH]c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.
What is the InChIKey of ethyl 2-[5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate?
The InChIKey is LYZRJGOUVMEEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O7S/c1-4-27-11(21)5-8-7-15-19-12(8)28(23,24)20-14(22)18-13-16-9(25-2)6-10(17-13)26-3/h6-7H,4-5H2,1-3H3,(H,15,19)(H2,16,17,18,20,22).
What are the key properties of ethyl 2-[5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate?
ethyl 2-[5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate has a molecular weight of 414.40 g/mol, XLogP of -0.17, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate is sourced from PubChem (CID 57251106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).