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

C23H23FN4O5S — CID 137093671

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(/N=C(\SCC(=O)Nc2ccc(F)cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C23H23FN4O5S/c1-4-33-17-11-9-16(10-12-17)26-20(19-21(30)27(2)23(32)28(3)22(19)31)34-13-18(29)25-15-7-5-14(24)6-8-15/h5-12,30H,4,13H2,1-3H3,(H,25,29)/b26-20-
InChIKeySQNSKAGTFRVZKM-QOMWVZHYSA-N
MW486.53 g/mol
LogP2.78
Rot. Bonds7

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

[2-(4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137093671) has the molecular formula C23H23FN4O5S and a molecular weight of 486.53 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID137093671
Molecular FormulaC23H23FN4O5S
Molecular Weight486.53 g/mol
Exact Mass486.14
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(/N=C(\SCC(=O)Nc2ccc(F)cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C23H23FN4O5S/c1-4-33-17-11-9-16(10-12-17)26-20(19-21(30)27(2)23(32)28(3)22(19)31)34-13-18(29)25-15-7-5-14(24)6-8-15/h5-12,30H,4,13H2,1-3H3,(H,25,29)/b26-20-
InChIKeySQNSKAGTFRVZKM-QOMWVZHYSA-N
XLogP2.78
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 52.78
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)-5-[[4-(diethylamino)anilino]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 659890
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
N-(4-ethoxyphenyl)-2-((1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetamide
CID 135447326
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[[2-(diethylamino)ethyl]amino]methylene]-1-(4-ethoxyphenyl)-
CID 559518
(5E)-1-(4-ethoxyphenyl)-5-[(2-piperazin-1-ylethylamino)methylidene]-1,3-diazinane-2,4,6-trione
CID 1597113
(5Z)-5-[[4-(diethylamino)anilino]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3828328
2-((1-(3-(diethylamino)propyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)-N-(4-(trifluoromethoxy)phenyl)acetamide
CID 16800028
2-((1-(2-morpholinoethyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)-N-(4-(trifluoromethoxy)phenyl)acetamide
CID 18578509
(Z)-N-(4-(((1-(4-ethoxyphenyl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)phenyl)acetamide
CID 1420648
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

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 137093671) is [2-(4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCOc1ccc(/N=C(\SCC(=O)Nc2ccc(F)cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is SQNSKAGTFRVZKM-QOMWVZHYSA-N. The full InChI is InChI=1S/C23H23FN4O5S/c1-4-33-17-11-9-16(10-12-17)26-20(19-21(30)27(2)23(32)28(3)22(19)31)34-13-18(29)25-15-7-5-14(24)6-8-15/h5-12,30H,4,13H2,1-3H3,(H,25,29)/b26-20-.
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 486.53 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137093671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).