[2-(dipropylamino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

C23H32N4O5S — CID 3413389

IUPAC[2-(dipropylamino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCCN(CCC)C(=O)CS/C(=N\c1ccc(OCC)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C23H32N4O5S/c1-6-13-27(14-7-2)18(28)15-33-20(24-16-9-11-17(12-10-16)32-8-3)19-21(29)25(4)23(31)26(5)22(19)30/h9-12,29H,6-8,13-15H2,1-5H3/b24-20-
InChIKeyDGUJFMHHMRDSEN-GFMRDNFCSA-N
MW476.60 g/mol
LogP2.65
Rot. Bonds10

About [2-(dipropylamino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

[2-(dipropylamino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3413389) has the molecular formula C23H32N4O5S and a molecular weight of 476.60 g/mol. Its IUPAC name is [2-(dipropylamino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(dipropylamino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3413389
Molecular FormulaC23H32N4O5S
Molecular Weight476.60 g/mol
Exact Mass476.21
IUPAC Name[2-(dipropylamino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCCN(CCC)C(=O)CS/C(=N\c1ccc(OCC)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C23H32N4O5S/c1-6-13-27(14-7-2)18(28)15-33-20(24-16-9-11-17(12-10-16)32-8-3)19-21(29)25(4)23(31)26(5)22(19)30/h9-12,29H,6-8,13-15H2,1-5H3/b24-20-
InChIKeyDGUJFMHHMRDSEN-GFMRDNFCSA-N
XLogP2.65
TPSA106.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 52.65
H-Bond Donors ≤ 51
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

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
N-(4-ethoxyphenyl)-2-((1-(3-morpholinopropyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 18578523
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
1,3-dicyclohexyl-5-{[(4-methoxyphenyl)amino]methylidene}pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1379444
N-(4-ethoxyphenyl)-2-((1-(2-hydroxyethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)acetamide
CID 18588234
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

Frequently Asked Questions

What is the IUPAC name of [2-(dipropylamino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(dipropylamino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3413389) is [2-(dipropylamino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(dipropylamino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(dipropylamino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCCN(CCC)C(=O)CS/C(=N\c1ccc(OCC)cc1)c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of [2-(dipropylamino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is DGUJFMHHMRDSEN-GFMRDNFCSA-N. The full InChI is InChI=1S/C23H32N4O5S/c1-6-13-27(14-7-2)18(28)15-33-20(24-16-9-11-17(12-10-16)32-8-3)19-21(29)25(4)23(31)26(5)22(19)30/h9-12,29H,6-8,13-15H2,1-5H3/b24-20-.
What are the key properties of [2-(dipropylamino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(dipropylamino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 476.60 g/mol, XLogP of 2.65, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dipropylamino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3413389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).