[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

C17H18BrN3O5S — CID 2350819

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H18BrN3O5S/c1-9-6-10(18)4-5-12(9)27-8-13(23)26-7-11(22)14-15(19)20(2)17(25)21(3)16(14)24/h4-6H,7-8,19H2,1-3H3
InChIKeyWDAWKKDSQVTQSP-UHFFFAOYSA-N
MW456.32 g/mol
LogP1.26
Rot. Bonds6

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (PubChem CID 2350819) has the molecular formula C17H18BrN3O5S and a molecular weight of 456.32 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
PubChem CID2350819
Molecular FormulaC17H18BrN3O5S
Molecular Weight456.32 g/mol
Exact Mass455.02
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H18BrN3O5S/c1-9-6-10(18)4-5-12(9)27-8-13(23)26-7-11(22)14-15(19)20(2)17(25)21(3)16(14)24/h4-6H,7-8,19H2,1-3H3
InChIKeyWDAWKKDSQVTQSP-UHFFFAOYSA-N
XLogP1.26
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2343386
[2-(methylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 8705420
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 16540001
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 2473333
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 3302099
6-amino-5-[2-(3,5-dimethylphenoxy)acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 42887461
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-acetylphenoxy)acetate
CID 35775193
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 9339016
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2410503
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2473330
[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] 1-benzofuran-2-carboxylate
CID 16503059

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (CID 2350819) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is Cc1cc(Br)ccc1SCC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The InChIKey is WDAWKKDSQVTQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O5S/c1-9-6-10(18)4-5-12(9)27-8-13(23)26-7-11(22)14-15(19)20(2)17(25)21(3)16(14)24/h4-6H,7-8,19H2,1-3H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate has a molecular weight of 456.32 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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] 2-(4-bromo-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 2350819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).