[2-oxo-2-(propylamino)ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

C20H26N4O5S — CID 3307794

IUPAC[2-oxo-2-(propylamino)ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCCNC(=O)CS/C(=N\c1ccc(OCC)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C20H26N4O5S/c1-5-11-21-15(25)12-30-17(22-13-7-9-14(10-8-13)29-6-2)16-18(26)23(3)20(28)24(4)19(16)27/h7-10,26H,5-6,11-12H2,1-4H3,(H,21,25)/b22-17-
InChIKeyMNJYBKWWOMIABL-XLNRJJMWSA-N
MW434.52 g/mol
LogP1.53
Rot. Bonds8

About [2-oxo-2-(propylamino)ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

[2-oxo-2-(propylamino)ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3307794) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3307794
Molecular FormulaC20H26N4O5S
Molecular Weight434.52 g/mol
Exact Mass434.16
IUPAC Name[2-oxo-2-(propylamino)ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCCNC(=O)CS/C(=N\c1ccc(OCC)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C20H26N4O5S/c1-5-11-21-15(25)12-30-17(22-13-7-9-14(10-8-13)29-6-2)16-18(26)23(3)20(28)24(4)19(16)27/h7-10,26H,5-6,11-12H2,1-4H3,(H,21,25)/b22-17-
InChIKeyMNJYBKWWOMIABL-XLNRJJMWSA-N
XLogP1.53
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(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
5-{[(4-methoxyphenyl)amino]methylene}-1-(2-thienylmethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 3859051
N-(4-methoxyphenyl)-2-((1-(2-morpholinoethyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 18578490
N-(4-ethoxyphenyl)-2-((1-(3-morpholinopropyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 18578523
5-{[(4-methoxyphenyl)amino]methylene}-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1375948
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[[2-(diethylamino)ethyl]amino]methylene]-1-(4-ethoxyphenyl)-
CID 559518
(5Z)-1-butyl-5-[1-(4-ethoxyanilino)ethylidene]-1,3-diazinane-2,4,6-trione
CID 662692
(5E)-1-(4-ethoxyphenyl)-5-[(2-piperazin-1-ylethylamino)methylidene]-1,3-diazinane-2,4,6-trione
CID 1597113
N-(4-ethoxyphenyl)-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide
CID 7185301
2-((1-(2-(dimethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(4-methoxyphenyl)acetamide
CID 7588026
N-(4-ethoxyphenyl)-2-((1-(2-morpholinoethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)acetamide
CID 18578687

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3307794) is [2-oxo-2-(propylamino)ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCCNC(=O)CS/C(=N\c1ccc(OCC)cc1)c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is MNJYBKWWOMIABL-XLNRJJMWSA-N. The full InChI is InChI=1S/C20H26N4O5S/c1-5-11-21-15(25)12-30-17(22-13-7-9-14(10-8-13)29-6-2)16-18(26)23(3)20(28)24(4)19(16)27/h7-10,26H,5-6,11-12H2,1-4H3,(H,21,25)/b22-17-.
What are the key properties of [2-oxo-2-(propylamino)ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-oxo-2-(propylamino)ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 434.52 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3307794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).