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

C22H22N4O7S — CID 2115976

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
SMILESCn1c(N)c(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c(=O)n(C)c1=O
InChIInChI=1S/C22H22N4O7S/c1-25-19(23)18(20(28)26(2)22(25)30)17(27)13-33-21(29)15-9-6-10-16(11-15)34(31,32)24-12-14-7-4-3-5-8-14/h3-11,24H,12-13,23H2,1-2H3
InChIKeyRSQWKNWWJABCJT-UHFFFAOYSA-N
MW486.51 g/mol
LogP0.18
Rot. Bonds8

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

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate (PubChem CID 2115976) has the molecular formula C22H22N4O7S and a molecular weight of 486.51 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
PubChem CID2115976
Molecular FormulaC22H22N4O7S
Molecular Weight486.51 g/mol
Exact Mass486.12
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
SMILESCn1c(N)c(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c(=O)n(C)c1=O
InChIInChI=1S/C22H22N4O7S/c1-25-19(23)18(20(28)26(2)22(25)30)17(27)13-33-21(29)15-9-6-10-16(11-15)34(31,32)24-12-14-7-4-3-5-8-14/h3-11,24H,12-13,23H2,1-2H3
InChIKeyRSQWKNWWJABCJT-UHFFFAOYSA-N
XLogP0.18
TPSA159.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 4599622
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2116723
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2346972
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2355601
[2-(Benzylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2465012
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 2509623
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 3302102
[2-(6-Amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 16343179
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2117740
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 2346970
[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] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2370505

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate (CID 2115976) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate is Cn1c(N)c(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The InChIKey is RSQWKNWWJABCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O7S/c1-25-19(23)18(20(28)26(2)22(25)30)17(27)13-33-21(29)15-9-6-10-16(11-15)34(31,32)24-12-14-7-4-3-5-8-14/h3-11,24H,12-13,23H2,1-2H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate has a molecular weight of 486.51 g/mol, XLogP of 0.18, 8 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-(benzylsulfamoyl)benzoate is sourced from PubChem (CID 2115976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).