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

C24H23F3N4O5S — CID 137094346

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(/N=C(\SCC(=O)Nc2cccc(C(F)(F)F)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C24H23F3N4O5S/c1-4-36-17-10-8-15(9-11-17)29-20(19-21(33)30(2)23(35)31(3)22(19)34)37-13-18(32)28-16-7-5-6-14(12-16)24(25,26)27/h5-12,33H,4,13H2,1-3H3,(H,28,32)/b29-20-
InChIKeyWVWHOWZCVUONTF-BRPDVVIDSA-N
MW536.53 g/mol
LogP3.66
Rot. Bonds7

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

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137094346) has the molecular formula C24H23F3N4O5S and a molecular weight of 536.53 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID137094346
Molecular FormulaC24H23F3N4O5S
Molecular Weight536.53 g/mol
Exact Mass536.13
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(/N=C(\SCC(=O)Nc2cccc(C(F)(F)F)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C24H23F3N4O5S/c1-4-36-17-10-8-15(9-11-17)29-20(19-21(33)30(2)23(35)31(3)22(19)34)37-13-18(32)28-16-7-5-6-14(12-16)24(25,26)27/h5-12,33H,4,13H2,1-3H3,(H,28,32)/b29-20-
InChIKeyWVWHOWZCVUONTF-BRPDVVIDSA-N
XLogP3.66
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.53
LogP ≤ 53.66
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-(3,5-dimethylphenyl)-5-{[(4-ethoxyphenyl)amino]methylidene}-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 3823792
2-((4-(4-ethoxyphenyl)-3-oxo-3,4-dihydropyrazin-2-yl)thio)-N-phenethylacetamide
CID 7386602
Ethyl 6-methyl-2-oxo-4-((2-oxo-2-((4-(trifluoromethoxy)phenyl)amino)ethyl)thio)-1,2-dihydropyrimidine-5-carboxylate
CID 16832425
2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 24981776
2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 24983128
2-[4-(4-ethoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
CID 7386625
2-{[3-(4-Ethoxyphenyl)-7-oxo-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-D]pyrimidin-5-YL]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135443901
4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidene-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-5-carboxamide
CID 54564555
2-(Benzylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-4,6-dione
CID 59416202
Methyl 3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
CID 138692582
3-[[7-[3-Fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid
CID 138692583
3-benzylsulfanyl-N-carbamoyl-N-[2-[4-(trifluoromethoxy)anilino]ethyl]propanamide
CID 173171885

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 137094346) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCOc1ccc(/N=C(\SCC(=O)Nc2cccc(C(F)(F)F)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is WVWHOWZCVUONTF-BRPDVVIDSA-N. The full InChI is InChI=1S/C24H23F3N4O5S/c1-4-36-17-10-8-15(9-11-17)29-20(19-21(33)30(2)23(35)31(3)22(19)34)37-13-18(32)28-16-7-5-6-14(12-16)24(25,26)27/h5-12,33H,4,13H2,1-3H3,(H,28,32)/b29-20-.
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 536.53 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137094346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).