methyl 2-[N-(4-ethoxyphenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate

C18H21N3O6S — CID 3894134

IUPACmethyl 2-[N-(4-ethoxyphenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate
SMILESCCOc1ccc(/N=C(\SCC(=O)OC)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C18H21N3O6S/c1-5-27-12-8-6-11(7-9-12)19-15(28-10-13(22)26-4)14-16(23)20(2)18(25)21(3)17(14)24/h6-9,23H,5,10H2,1-4H3/b19-15-
InChIKeyZMSTVGKSUXKCOA-CYVLTUHYSA-N
MW407.45 g/mol
LogP1.17
Rot. Bonds6

About methyl 2-[N-(4-ethoxyphenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate

methyl 2-[N-(4-ethoxyphenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate (PubChem CID 3894134) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is methyl 2-[N-(4-ethoxyphenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[N-(4-ethoxyphenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate
PubChem CID3894134
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Namemethyl 2-[N-(4-ethoxyphenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate
SMILESCCOc1ccc(/N=C(\SCC(=O)OC)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C18H21N3O6S/c1-5-27-12-8-6-11(7-9-12)19-15(28-10-13(22)26-4)14-16(23)20(2)18(25)21(3)17(14)24/h6-9,23H,5,10H2,1-4H3/b19-15-
InChIKeyZMSTVGKSUXKCOA-CYVLTUHYSA-N
XLogP1.17
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 2-[N-(4-ethoxyphenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate with MolForge

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Related Compounds

5-{[(4-Methoxyphenyl)amino]methylidene}-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 2288258
(5Z)-3-butyl-5-{1-[(4-ethoxyphenyl)amino]propylidene}-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 3717926
1-Tert-butyl-5-[(4-ethoxyanilino)methylidene]-1,3-diazinane-2,4,6-trione
CID 3821583
(5Z)-1-butyl-5-[1-(4-ethoxyanilino)ethylidene]-1,3-diazinane-2,4,6-trione
CID 662692
5-{[(4-ethoxyphenyl)amino]methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 3667846
2-phenoxyethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3373685
[2-(4-methoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4563049
[2-(2-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 5040467
2-(4-methylphenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 5226996
[2-(4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093671
[2-(4-ethoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094028
[2-(4-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094156

Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-(4-ethoxyphenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate?
The IUPAC name of methyl 2-[N-(4-ethoxyphenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate (CID 3894134) is methyl 2-[N-(4-ethoxyphenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[N-(4-ethoxyphenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate?
The canonical SMILES for methyl 2-[N-(4-ethoxyphenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate is CCOc1ccc(/N=C(\SCC(=O)OC)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of methyl 2-[N-(4-ethoxyphenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate?
The InChIKey is ZMSTVGKSUXKCOA-CYVLTUHYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-5-27-12-8-6-11(7-9-12)19-15(28-10-13(22)26-4)14-16(23)20(2)18(25)21(3)17(14)24/h6-9,23H,5,10H2,1-4H3/b19-15-.
What are the key properties of methyl 2-[N-(4-ethoxyphenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate?
methyl 2-[N-(4-ethoxyphenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate has a molecular weight of 407.45 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-(4-ethoxyphenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate is sourced from PubChem (CID 3894134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).