methyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate

C14H18N6O5S — CID 13314782

IUPACmethyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NC(=O)Nc2nc(C)cc(C)n2)c(C)nn1C
InChIInChI=1S/C14H18N6O5S/c1-7-6-8(2)16-13(15-7)17-14(22)19-26(23,24)11-9(3)18-20(4)10(11)12(21)25-5/h6H,1-5H3,(H2,15,16,17,19,22)
InChIKeyWWFKXJIODQOSAF-UHFFFAOYSA-N
MW382.40 g/mol
LogP0.43
Rot. Bonds4

About methyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate

methyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 13314782) has the molecular formula C14H18N6O5S and a molecular weight of 382.40 g/mol. Its IUPAC name is methyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate
PubChem CID13314782
Molecular FormulaC14H18N6O5S
Molecular Weight382.40 g/mol
Exact Mass382.11
IUPAC Namemethyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NC(=O)Nc2nc(C)cc(C)n2)c(C)nn1C
InChIInChI=1S/C14H18N6O5S/c1-7-6-8(2)16-13(15-7)17-14(22)19-26(23,24)11-9(3)18-20(4)10(11)12(21)25-5/h6H,1-5H3,(H2,15,16,17,19,22)
InChIKeyWWFKXJIODQOSAF-UHFFFAOYSA-N
XLogP0.43
TPSA145.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate (CID 13314782) is methyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate is COC(=O)c1c(S(=O)(=O)NC(=O)Nc2nc(C)cc(C)n2)c(C)nn1C.
What is the InChIKey of methyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is WWFKXJIODQOSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O5S/c1-7-6-8(2)16-13(15-7)17-14(22)19-26(23,24)11-9(3)18-20(4)10(11)12(21)25-5/h6H,1-5H3,(H2,15,16,17,19,22).
What are the key properties of methyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate?
methyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 382.40 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 13314782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).