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

C23H23FN4O5S — CID 137094028

IUPAC[2-(4-ethoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(NC(=O)CS/C(=N\c2ccc(F)cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C23H23FN4O5S/c1-4-33-17-11-9-15(10-12-17)25-18(29)13-34-20(26-16-7-5-14(24)6-8-16)19-21(30)27(2)23(32)28(3)22(19)31/h5-12,30H,4,13H2,1-3H3,(H,25,29)/b26-20-
InChIKeyYIETTXUVGDWIPO-QOMWVZHYSA-N
MW486.53 g/mol
LogP2.78
Rot. Bonds7

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

[2-(4-ethoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137094028) has the molecular formula C23H23FN4O5S and a molecular weight of 486.53 g/mol. Its IUPAC name is [2-(4-ethoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(4-ethoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID137094028
Molecular FormulaC23H23FN4O5S
Molecular Weight486.53 g/mol
Exact Mass486.14
IUPAC Name[2-(4-ethoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(NC(=O)CS/C(=N\c2ccc(F)cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C23H23FN4O5S/c1-4-33-17-11-9-15(10-12-17)25-18(29)13-34-20(26-16-7-5-14(24)6-8-16)19-21(30)27(2)23(32)28(3)22(19)31/h5-12,30H,4,13H2,1-3H3,(H,25,29)/b26-20-
InChIKeyYIETTXUVGDWIPO-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

[2-(4-methylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137168142
[2-(3-chloroanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4620794
propyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3917086
(2-anilino-2-oxoethyl) 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094231
[2-(3-methoxyanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3975229
(4-bromophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094341
[2-(2-ethylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094097
[2-oxo-2-(propylamino)ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3533200
[2-(2-fluoroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3950252
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 3926746
5-[N-(4-ethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 1402593
(2-oxo-2-piperidin-1-ylethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4267851

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 137094028) is [2-(4-ethoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(4-ethoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(4-ethoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCOc1ccc(NC(=O)CS/C(=N\c2ccc(F)cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of [2-(4-ethoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is YIETTXUVGDWIPO-QOMWVZHYSA-N. The full InChI is InChI=1S/C23H23FN4O5S/c1-4-33-17-11-9-15(10-12-17)25-18(29)13-34-20(26-16-7-5-14(24)6-8-16)19-21(30)27(2)23(32)28(3)22(19)31/h5-12,30H,4,13H2,1-3H3,(H,25,29)/b26-20-.
What are the key properties of [2-(4-ethoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(4-ethoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-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-ethoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137094028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).