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

C23H21F3N4O5S — CID 137093637

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCOc1ccc(/N=C(\SCC(=O)Nc2cccc(C(F)(F)F)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C23H21F3N4O5S/c1-29-20(32)18(21(33)30(2)22(29)34)19(28-14-7-9-16(35-3)10-8-14)36-12-17(31)27-15-6-4-5-13(11-15)23(24,25)26/h4-11,32H,12H2,1-3H3,(H,27,31)/b28-19-
InChIKeyQROCTKRDQOJGIP-USHMODERSA-N
MW522.51 g/mol
LogP3.27
Rot. Bonds6

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

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137093637) has the molecular formula C23H21F3N4O5S and a molecular weight of 522.51 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID137093637
Molecular FormulaC23H21F3N4O5S
Molecular Weight522.51 g/mol
Exact Mass522.12
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCOc1ccc(/N=C(\SCC(=O)Nc2cccc(C(F)(F)F)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C23H21F3N4O5S/c1-29-20(32)18(21(33)30(2)22(29)34)19(28-14-7-9-16(35-3)10-8-14)36-12-17(31)27-15-6-4-5-13(11-15)23(24,25)26/h4-11,32H,12H2,1-3H3,(H,27,31)/b28-19-
InChIKeyQROCTKRDQOJGIP-USHMODERSA-N
XLogP3.27
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 53.27
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methoxyphenyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetamide
CID 25161916
2-[2-[[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-benzylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 24979253
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
(2Z)-N-(4-methoxyphenyl)-3-methyl-4-oxo-2-{[3-(trifluoromethyl)phenyl]imino}-1,3-thiazinane-6-carboxamide
CID 3386014
2-((1-(2-(dimethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(4-methoxyphenyl)acetamide
CID 7588026
2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 24981776
5-{[(4-fluorobenzyl)amino]methylene}-1-(4-methoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1379785
2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 24983128
2-((3-benzyl-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(4-(trifluoromethoxy)phenyl)acetamide
CID 4174673
3-benzylsulfonyl-N-carbamoyl-N-[2-[4-(trifluoromethoxy)anilino]ethyl]propanamide
CID 173168370
3-benzylsulfanyl-N-carbamoyl-N-[2-[4-(trifluoromethoxy)anilino]ethyl]propanamide
CID 173171885
(5E)-1-(4-methoxyphenyl)-5-(1-{[2-(trifluoromethyl)benzyl]amino}ethylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1491930

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 137093637) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is COc1ccc(/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] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is QROCTKRDQOJGIP-USHMODERSA-N. The full InChI is InChI=1S/C23H21F3N4O5S/c1-29-20(32)18(21(33)30(2)22(29)34)19(28-14-7-9-16(35-3)10-8-14)36-12-17(31)27-15-6-4-5-13(11-15)23(24,25)26/h4-11,32H,12H2,1-3H3,(H,27,31)/b28-19-.
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 522.51 g/mol, XLogP of 3.27, 6 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] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137093637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).