methyl 2-[(2,6-dimethylpyrimidin-4-yl)carbamoylsulfamoyl]benzoate

C15H16N4O5S — CID 13176760

IUPACmethyl 2-[(2,6-dimethylpyrimidin-4-yl)carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1cc(C)nc(C)n1
InChIInChI=1S/C15H16N4O5S/c1-9-8-13(17-10(2)16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)14(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)
InChIKeyQVBXVDYJSSFBNG-UHFFFAOYSA-N
MW364.38 g/mol
LogP1.39
Rot. Bonds4

About methyl 2-[(2,6-dimethylpyrimidin-4-yl)carbamoylsulfamoyl]benzoate

methyl 2-[(2,6-dimethylpyrimidin-4-yl)carbamoylsulfamoyl]benzoate (PubChem CID 13176760) has the molecular formula C15H16N4O5S and a molecular weight of 364.38 g/mol. Its IUPAC name is methyl 2-[(2,6-dimethylpyrimidin-4-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2,6-dimethylpyrimidin-4-yl)carbamoylsulfamoyl]benzoate
PubChem CID13176760
Molecular FormulaC15H16N4O5S
Molecular Weight364.38 g/mol
Exact Mass364.08
IUPAC Namemethyl 2-[(2,6-dimethylpyrimidin-4-yl)carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1cc(C)nc(C)n1
InChIInChI=1S/C15H16N4O5S/c1-9-8-13(17-10(2)16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)14(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)
InChIKeyQVBXVDYJSSFBNG-UHFFFAOYSA-N
XLogP1.39
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[(4-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 19812309
lithium;hydride;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 173024581
methyl 2-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoate
CID 13176579
methyl 2-[(2-carbamoylphenyl)carbamoylsulfamoyl]benzoate
CID 110190793
methyl 2-[(2-aminoacetyl)sulfamoyl]benzoate
CID 68846024
2-[[4-(dimethoxymethyl)-6-methylpyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 21274203
methyl 2-[[5-(difluoromethoxy)-1-methyl-1,2,4-triazol-3-yl]carbamoylsulfamoyl]benzoate
CID 70444923
CID 88509322
CID 88509322
4-[(2-methoxycarbonylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 101190058
methyl 2-[[2-(dimethylsulfamoyl)phenyl]sulfonylcarbamoylamino]-4,6-dimethylpyridine-3-carboxylate
CID 14050228
methyl 2-[(4-methoxy-1,6-dimethyl-2H-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 67914206
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-pyrazol-1-ylphenyl)sulfonylurea
CID 13489833

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,6-dimethylpyrimidin-4-yl)carbamoylsulfamoyl]benzoate?
The IUPAC name of methyl 2-[(2,6-dimethylpyrimidin-4-yl)carbamoylsulfamoyl]benzoate (CID 13176760) is methyl 2-[(2,6-dimethylpyrimidin-4-yl)carbamoylsulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[(2,6-dimethylpyrimidin-4-yl)carbamoylsulfamoyl]benzoate?
The canonical SMILES for methyl 2-[(2,6-dimethylpyrimidin-4-yl)carbamoylsulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1cc(C)nc(C)n1.
What is the InChIKey of methyl 2-[(2,6-dimethylpyrimidin-4-yl)carbamoylsulfamoyl]benzoate?
The InChIKey is QVBXVDYJSSFBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5S/c1-9-8-13(17-10(2)16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)14(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21).
What are the key properties of methyl 2-[(2,6-dimethylpyrimidin-4-yl)carbamoylsulfamoyl]benzoate?
methyl 2-[(2,6-dimethylpyrimidin-4-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 364.38 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,6-dimethylpyrimidin-4-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 13176760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).