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

C25H28N4O5S — CID 3881458

IUPAC[2-(4-ethylanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(/N=C(\SCC(=O)Nc2ccc(CC)cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C25H28N4O5S/c1-5-16-7-9-17(10-8-16)26-20(30)15-35-22(27-18-11-13-19(14-12-18)34-6-2)21-23(31)28(3)25(33)29(4)24(21)32/h7-14,31H,5-6,15H2,1-4H3,(H,26,30)/b27-22-
InChIKeyXIASITVLJSQGHK-QYQHSDTDSA-N
MW496.59 g/mol
LogP3.20
Rot. Bonds8

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

[2-(4-ethylanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3881458) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is [2-(4-ethylanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(4-ethylanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3881458
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Name[2-(4-ethylanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(/N=C(\SCC(=O)Nc2ccc(CC)cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C25H28N4O5S/c1-5-16-7-9-17(10-8-16)26-20(30)15-35-22(27-18-11-13-19(14-12-18)34-6-2)21-23(31)28(3)25(33)29(4)24(21)32/h7-14,31H,5-6,15H2,1-4H3,(H,26,30)/b27-22-
InChIKeyXIASITVLJSQGHK-QYQHSDTDSA-N
XLogP3.20
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.20
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-(3,4-dimethylphenyl)-5-{[(4-ethoxyphenyl)amino]methylidene}-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 1399126
(5Z)-5-{[(4-methoxyphenyl)amino]methylidene}-1-(4-methylphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 2244543
2-((4-(4-ethoxyphenyl)-3-oxo-3,4-dihydropyrazin-2-yl)thio)-N-(3-methoxybenzyl)acetamide
CID 18579519
2-[2-[[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-benzylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 24979253
2-[4-(4-ethoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 7386605
2-((4-(4-ethoxyphenyl)-3-oxo-3,4-dihydropyrazin-2-yl)thio)-N-phenethylacetamide
CID 7386602
2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 24981776
(5E)-1-(4-ethoxyphenyl)-5-(1H-indol-3-ylmethylene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 135477979
N-(4-ethoxyphenyl)-2-((4-oxo-3-(p-tolyl)-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 2155187
2-((3-(4-ethoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(p-tolyl)acetamide
CID 2155323
2-((3-(4-ethoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(4-ethylphenyl)acetamide
CID 2155340
2-((3-(4-ethoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-phenethylacetamide
CID 2155344

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3881458) is [2-(4-ethylanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(4-ethylanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(4-ethylanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCOc1ccc(/N=C(\SCC(=O)Nc2ccc(CC)cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of [2-(4-ethylanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is XIASITVLJSQGHK-QYQHSDTDSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-5-16-7-9-17(10-8-16)26-20(30)15-35-22(27-18-11-13-19(14-12-18)34-6-2)21-23(31)28(3)25(33)29(4)24(21)32/h7-14,31H,5-6,15H2,1-4H3,(H,26,30)/b27-22-.
What are the key properties of [2-(4-ethylanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(4-ethylanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 496.59 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3881458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).