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

C24H23F3N4O4S — CID 137094352

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1ccc(/N=C(\SCC(=O)Nc2cccc(C(F)(F)F)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1C
InChIInChI=1S/C24H23F3N4O4S/c1-13-8-9-17(10-14(13)2)29-20(19-21(33)30(3)23(35)31(4)22(19)34)36-12-18(32)28-16-7-5-6-15(11-16)24(25,26)27/h5-11,33H,12H2,1-4H3,(H,28,32)/b29-20-
InChIKeyMQJDXLFIUNEQFG-BRPDVVIDSA-N
MW520.53 g/mol
LogP3.88
Rot. Bonds5

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

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137094352) has the molecular formula C24H23F3N4O4S and a molecular weight of 520.53 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID137094352
Molecular FormulaC24H23F3N4O4S
Molecular Weight520.53 g/mol
Exact Mass520.14
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1ccc(/N=C(\SCC(=O)Nc2cccc(C(F)(F)F)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1C
InChIInChI=1S/C24H23F3N4O4S/c1-13-8-9-17(10-14(13)2)29-20(19-21(33)30(3)23(35)31(4)22(19)34)36-12-18(32)28-16-7-5-6-15(11-16)24(25,26)27/h5-11,33H,12H2,1-4H3,(H,28,32)/b29-20-
InChIKeyMQJDXLFIUNEQFG-BRPDVVIDSA-N
XLogP3.88
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

6-(3-Ethyl-4-methyl-phenylamino)-3-(4-thiomorpholin-4-yl-butyl)-1H-pyrimidine-2,4-dione
CID 11025824
2-((1-(2-(dimethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(4-(trifluoromethyl)phenyl)acetamide
CID 18578757
2-((1-(2-(dimethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(3-(trifluoromethyl)phenyl)acetamide
CID 18578758
N-(2,4-difluorophenyl)-2-[4-(3,4-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 8721470
2-((1-(3-(dimethylamino)propyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(4-(trifluoromethyl)phenyl)acetamide
CID 18578817
2-((1-(3-(dimethylamino)propyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(3-(trifluoromethyl)phenyl)acetamide
CID 18578818
6-(3-ethyl-4-methylanilino)-3-[3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropyl]-1H-pyrimidine-2,4-dione
CID 58656404
(5E)-3-(3,4-dimethylphenyl)-6-hydroxy-5-({[3-(trifluoromethyl)phenyl]amino}methylidene)pyrimidine-2,4(3H,5H)-dione
CID 1384161
N-[2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]-2,2,2-trifluoroacetamide
CID 2043564
[2-(4-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3279812
[2-(4-ethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3303311
[2-(4-fluoroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3413388

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 137094352) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is Cc1ccc(/N=C(\SCC(=O)Nc2cccc(C(F)(F)F)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1C.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is MQJDXLFIUNEQFG-BRPDVVIDSA-N. The full InChI is InChI=1S/C24H23F3N4O4S/c1-13-8-9-17(10-14(13)2)29-20(19-21(33)30(3)23(35)31(4)22(19)34)36-12-18(32)28-16-7-5-6-15(11-16)24(25,26)27/h5-11,33H,12H2,1-4H3,(H,28,32)/b29-20-.
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 520.53 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137094352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).