[2-(2-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

C22H21FN4O5S — CID 5040467

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCOc1ccc(/N=C(\SCC(=O)Nc2ccccc2F)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C22H21FN4O5S/c1-26-20(29)18(21(30)27(2)22(26)31)19(24-13-8-10-14(32-3)11-9-13)33-12-17(28)25-16-7-5-4-6-15(16)23/h4-11,29H,12H2,1-3H3,(H,25,28)/b24-19-
InChIKeyJFVBTLWWWYEBPF-CLCOLTQESA-N
MW472.50 g/mol
LogP2.39
Rot. Bonds6

About [2-(2-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

[2-(2-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 5040467) has the molecular formula C22H21FN4O5S and a molecular weight of 472.50 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID5040467
Molecular FormulaC22H21FN4O5S
Molecular Weight472.50 g/mol
Exact Mass472.12
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCOc1ccc(/N=C(\SCC(=O)Nc2ccccc2F)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C22H21FN4O5S/c1-26-20(29)18(21(30)27(2)22(26)31)19(24-13-8-10-14(32-3)11-9-13)33-12-17(28)25-16-7-5-4-6-15(16)23/h4-11,29H,12H2,1-3H3,(H,25,28)/b24-19-
InChIKeyJFVBTLWWWYEBPF-CLCOLTQESA-N
XLogP2.39
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.39
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)-5-[[4-(diethylamino)anilino]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 659890
N-(4-methoxyphenyl)-2-((1-(2-morpholinoethyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 18578490
N-(4-ethoxyphenyl)-2-((1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetamide
CID 135447326
2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 24980177
(5Z)-5-[[4-(diethylamino)anilino]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3828328
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-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 24981705
2-[(1-cyclohexyl-5-ethyl-4-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 135439358
(5Z)-1-(4-methoxyphenyl)-5-[(2E)-3-(phenylamino)prop-2-en-1-ylidene]pyrimidine-2,4,6(1H,3H,5H)-trione
CID 135450488
(Z)-N-(4-(((1-(4-ethoxyphenyl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)phenyl)acetamide
CID 1420648
2-((1-(2-(dimethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(4-methoxyphenyl)acetamide
CID 7588026
Ethyl 6-methyl-2-oxo-4-((2-oxo-2-((4-(trifluoromethoxy)phenyl)amino)ethyl)thio)-1,2-dihydropyrimidine-5-carboxylate
CID 16832425

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 5040467) is [2-(2-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is COc1ccc(/N=C(\SCC(=O)Nc2ccccc2F)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is JFVBTLWWWYEBPF-CLCOLTQESA-N. The full InChI is InChI=1S/C22H21FN4O5S/c1-26-20(29)18(21(30)27(2)22(26)31)19(24-13-8-10-14(32-3)11-9-13)33-12-17(28)25-16-7-5-4-6-15(16)23/h4-11,29H,12H2,1-3H3,(H,25,28)/b24-19-.
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(2-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 472.50 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 5040467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).