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

C23H21F3N4O5S — CID 137155913

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCOc1ccc(/N=C(\SCC(=O)Nc2ccccc2C(F)(F)F)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(27-13-8-10-14(35-3)11-9-13)36-12-17(31)28-16-7-5-4-6-15(16)23(24,25)26/h4-11,32H,12H2,1-3H3,(H,28,31)/b27-19-
InChIKeyIXXRIZHEPRCPSH-DIBXZPPDSA-N
MW522.51 g/mol
LogP3.27
Rot. Bonds6

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

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137155913) has the molecular formula C23H21F3N4O5S and a molecular weight of 522.51 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID137155913
Molecular FormulaC23H21F3N4O5S
Molecular Weight522.51 g/mol
Exact Mass522.12
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCOc1ccc(/N=C(\SCC(=O)Nc2ccccc2C(F)(F)F)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(27-13-8-10-14(35-3)11-9-13)36-12-17(31)28-16-7-5-4-6-15(16)23(24,25)26/h4-11,32H,12H2,1-3H3,(H,28,31)/b27-19-
InChIKeyIXXRIZHEPRCPSH-DIBXZPPDSA-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'}

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Related Compounds

CID 4109910
CID 4109910
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
2-((1-(2-(dimethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(4-methoxyphenyl)acetamide
CID 7588026
N-[4-(difluoromethoxy)phenyl]-2-(3-methyl-4-methylidenequinazolin-2-yl)sulfanylacetamide
CID 9110902
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-{[4-hydroxy-1-(4-methoxyphenyl)-6-oxo-1,6-dihydro-2-pyrimidinyl]thio}-N-(2-methylphenyl)acetamide
CID 135421755
2-((5-ethyl-4-hydroxy-6-oxo-1-(o-tolyl)-1,6-dihydropyrimidin-2-yl)thio)-N-(4-methoxyphenyl)acetamide
CID 135431177
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
2-(4-Methoxyphenyl)-3-(propylsulfanyl)-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843711

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 137155913) is [2-oxo-2-[2-(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-[2-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is COc1ccc(/N=C(\SCC(=O)Nc2ccccc2C(F)(F)F)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is IXXRIZHEPRCPSH-DIBXZPPDSA-N. The full InChI is InChI=1S/C23H21F3N4O5S/c1-29-20(32)18(21(33)30(2)22(29)34)19(27-13-8-10-14(35-3)11-9-13)36-12-17(31)28-16-7-5-4-6-15(16)23(24,25)26/h4-11,32H,12H2,1-3H3,(H,28,31)/b27-19-.
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-oxo-2-[2-(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-[2-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137155913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).