[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate

C16H18N4O7S — CID 2116723

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C16H18N4O7S/c1-18-28(25,26)10-6-4-5-9(7-10)15(23)27-8-11(21)12-13(17)19(2)16(24)20(3)14(12)22/h4-7,18H,8,17H2,1-3H3
InChIKeyBLTKKWYDCDEWIB-UHFFFAOYSA-N
MW410.41 g/mol
LogP-1.39
Rot. Bonds6

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate (PubChem CID 2116723) has the molecular formula C16H18N4O7S and a molecular weight of 410.41 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
PubChem CID2116723
Molecular FormulaC16H18N4O7S
Molecular Weight410.41 g/mol
Exact Mass410.09
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C16H18N4O7S/c1-18-28(25,26)10-6-4-5-9(7-10)15(23)27-8-11(21)12-13(17)19(2)16(24)20(3)14(12)22/h4-7,18H,8,17H2,1-3H3
InChIKeyBLTKKWYDCDEWIB-UHFFFAOYSA-N
XLogP-1.39
TPSA159.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3289990
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 2361430
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-iodobenzoate
CID 2476680
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitrobenzoate
CID 2352495
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-phenoxybenzoate
CID 2469228
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2410558
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 42980604
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 42979154
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-chlorobenzoate
CID 2360817
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 3947379
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-chlorobenzoate
CID 7838693
[2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 7854764

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate (CID 2116723) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The InChIKey is BLTKKWYDCDEWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O7S/c1-18-28(25,26)10-6-4-5-9(7-10)15(23)27-8-11(21)12-13(17)19(2)16(24)20(3)14(12)22/h4-7,18H,8,17H2,1-3H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate has a molecular weight of 410.41 g/mol, XLogP of -1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 2116723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).