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

C17H20N4O7S — CID 2346972

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C17H20N4O7S/c1-19(2)29(26,27)11-7-5-6-10(8-11)16(24)28-9-12(22)13-14(18)20(3)17(25)21(4)15(13)23/h5-8H,9,18H2,1-4H3
InChIKeyVVXLOTJXRSZDPA-UHFFFAOYSA-N
MW424.44 g/mol
LogP-1.04
Rot. Bonds6

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

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 2346972) has the molecular formula C17H20N4O7S and a molecular weight of 424.44 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
PubChem CID2346972
Molecular FormulaC17H20N4O7S
Molecular Weight424.44 g/mol
Exact Mass424.11
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C17H20N4O7S/c1-19(2)29(26,27)11-7-5-6-10(8-11)16(24)28-9-12(22)13-14(18)20(3)17(25)21(4)15(13)23/h5-8H,9,18H2,1-4H3
InChIKeyVVXLOTJXRSZDPA-UHFFFAOYSA-N
XLogP-1.04
TPSA150.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (CID 2346972) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is CN(C)S(=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-(dimethylsulfamoyl)benzoate?
The InChIKey is VVXLOTJXRSZDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O7S/c1-19(2)29(26,27)11-7-5-6-10(8-11)16(24)28-9-12(22)13-14(18)20(3)17(25)21(4)15(13)23/h5-8H,9,18H2,1-4H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 424.44 g/mol, XLogP of -1.04, 6 rotatable bonds, 1 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-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2346972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).