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

C24H23F3N4O5S — CID 137094378

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(/N=C(\SCC(=O)Nc2ccccc2C(F)(F)F)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C24H23F3N4O5S/c1-4-36-15-11-9-14(10-12-15)28-20(19-21(33)30(2)23(35)31(3)22(19)34)37-13-18(32)29-17-8-6-5-7-16(17)24(25,26)27/h5-12,33H,4,13H2,1-3H3,(H,29,32)/b28-20-
InChIKeyJLJZZDZZWKCHMF-RRAHZORUSA-N
MW536.53 g/mol
LogP3.66
Rot. Bonds7

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

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137094378) has the molecular formula C24H23F3N4O5S and a molecular weight of 536.53 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID137094378
Molecular FormulaC24H23F3N4O5S
Molecular Weight536.53 g/mol
Exact Mass536.13
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(/N=C(\SCC(=O)Nc2ccccc2C(F)(F)F)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C24H23F3N4O5S/c1-4-36-15-11-9-14(10-12-15)28-20(19-21(33)30(2)23(35)31(3)22(19)34)37-13-18(32)29-17-8-6-5-7-16(17)24(25,26)27/h5-12,33H,4,13H2,1-3H3,(H,29,32)/b28-20-
InChIKeyJLJZZDZZWKCHMF-RRAHZORUSA-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

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CID 7386602
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CID 16832425
2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 24981776
(5E)-1-(4-ethoxyphenyl)-5-(1H-indol-3-ylmethylene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 135477979
2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 24983128
1-(4-Ethoxyphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 3110323
2-((3-(4-ethoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(2-(trifluoromethyl)phenyl)acetamide
CID 4181515
2-[4-(4-ethoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
CID 7386625
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
3-benzylsulfanyl-N-carbamoyl-N-[2-[4-(trifluoromethoxy)anilino]ethyl]propanamide
CID 173171885
N-(4-ethoxyphenyl)-2-((1-(2-hydroxyethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)acetamide
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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 137094378) is [2-oxo-2-[2-(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-[2-(trifluoromethyl)anilino]ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCOc1ccc(/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] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is JLJZZDZZWKCHMF-RRAHZORUSA-N. The full InChI is InChI=1S/C24H23F3N4O5S/c1-4-36-15-11-9-14(10-12-15)28-20(19-21(33)30(2)23(35)31(3)22(19)34)37-13-18(32)29-17-8-6-5-7-16(17)24(25,26)27/h5-12,33H,4,13H2,1-3H3,(H,29,32)/b28-20-.
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-oxo-2-[2-(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-[2-(trifluoromethyl)anilino]ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137094378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).