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

C15H17N5O7S — CID 13456603

IUPACmethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C15H17N5O7S/c1-25-11-8-12(26-2)17-14(16-11)18-15(22)20-28(23,24)19-10-7-5-4-6-9(10)13(21)27-3/h4-8,19H,1-3H3,(H2,16,17,18,20,22)
InChIKeyUYRLDEWTOHIDSX-UHFFFAOYSA-N
MW411.40 g/mol
LogP0.76
Rot. Bonds7

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

methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate (PubChem CID 13456603) has the molecular formula C15H17N5O7S and a molecular weight of 411.40 g/mol. Its IUPAC name is methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate
PubChem CID13456603
Molecular FormulaC15H17N5O7S
Molecular Weight411.40 g/mol
Exact Mass411.08
IUPAC Namemethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C15H17N5O7S/c1-25-11-8-12(26-2)17-14(16-11)18-15(22)20-28(23,24)19-10-7-5-4-6-9(10)13(21)27-3/h4-8,19H,1-3H3,(H2,16,17,18,20,22)
InChIKeyUYRLDEWTOHIDSX-UHFFFAOYSA-N
XLogP0.76
TPSA157.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate with MolForge

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Related Compounds

methyl 2-(methoxycarbonylsulfamoylamino)benzoate
CID 115872550
methyl 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfonylamino]benzoate
CID 141199280
3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]-N-methylbenzamide
CID 139894727
phenyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
CID 155521795
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate
CID 19418318
1-[[4-(2-chloroethynyl)phenyl]sulfamoyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 67617684
1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)sulfamoyl]urea
CID 21478088
N-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2,2,2-trifluoroacetamide
CID 3641925
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]pyridine-3-carboxylic acid
CID 19390517
2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
CID 15616174
2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 19418320

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate?
The IUPAC name of methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate (CID 13456603) is methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate.
What is the SMILES notation for methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate?
The canonical SMILES for methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate is COC(=O)c1ccccc1NS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.
What is the InChIKey of methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate?
The InChIKey is UYRLDEWTOHIDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O7S/c1-25-11-8-12(26-2)17-14(16-11)18-15(22)20-28(23,24)19-10-7-5-4-6-9(10)13(21)27-3/h4-8,19H,1-3H3,(H2,16,17,18,20,22).
What are the key properties of methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate?
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate has a molecular weight of 411.40 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate is sourced from PubChem (CID 13456603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).