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

C15H16N4O7S — CID 10810737

IUPACmethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C15H16N4O7S/c1-24-11-8-12(25-2)17-14(16-11)18-15(21)19-27(22,23)10-7-5-4-6-9(10)13(20)26-3/h4-8H,1-3H3,(H2,16,17,18,19,21)
InChIKeyQMDDYRTXFMBFBS-UHFFFAOYSA-N
MW396.38 g/mol
LogP0.79
Rot. Bonds6

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

methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate (PubChem CID 10810737) has the molecular formula C15H16N4O7S and a molecular weight of 396.38 g/mol. Its IUPAC name is methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
PubChem CID10810737
Molecular FormulaC15H16N4O7S
Molecular Weight396.38 g/mol
Exact Mass396.07
IUPAC Namemethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C15H16N4O7S/c1-24-11-8-12(25-2)17-14(16-11)18-15(21)19-27(22,23)10-7-5-4-6-9(10)13(20)26-3/h4-8H,1-3H3,(H2,16,17,18,19,21)
InChIKeyQMDDYRTXFMBFBS-UHFFFAOYSA-N
XLogP0.79
TPSA145.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The IUPAC name of methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate (CID 10810737) is methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The canonical SMILES for methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.
What is the InChIKey of methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The InChIKey is QMDDYRTXFMBFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O7S/c1-24-11-8-12(25-2)17-14(16-11)18-15(21)19-27(22,23)10-7-5-4-6-9(10)13(20)26-3/h4-8H,1-3H3,(H2,16,17,18,19,21).
What are the key properties of methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 396.38 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 10810737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).