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

C23H23FN4O4S — CID 4587663

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1ccc(/N=C(\SCC(=O)Nc2ccccc2F)c2c(O)n(C)c(=O)n(C)c2=O)cc1C
InChIInChI=1S/C23H23FN4O4S/c1-13-9-10-15(11-14(13)2)25-20(19-21(30)27(3)23(32)28(4)22(19)31)33-12-18(29)26-17-8-6-5-7-16(17)24/h5-11,30H,12H2,1-4H3,(H,26,29)/b25-20-
InChIKeyTXBJJZQKYFEMSM-QQTULTPQSA-N
MW470.53 g/mol
LogP3.00
Rot. Bonds5

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

[2-(2-fluoroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 4587663) has the molecular formula C23H23FN4O4S and a molecular weight of 470.53 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID4587663
Molecular FormulaC23H23FN4O4S
Molecular Weight470.53 g/mol
Exact Mass470.14
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1ccc(/N=C(\SCC(=O)Nc2ccccc2F)c2c(O)n(C)c(=O)n(C)c2=O)cc1C
InChIInChI=1S/C23H23FN4O4S/c1-13-9-10-15(11-14(13)2)25-20(19-21(30)27(3)23(32)28(4)22(19)31)33-12-18(29)26-17-8-6-5-7-16(17)24/h5-11,30H,12H2,1-4H3,(H,26,29)/b25-20-
InChIKeyTXBJJZQKYFEMSM-QQTULTPQSA-N
XLogP3.00
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.00
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-(diethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(3-fluoro-4-methylphenyl)acetamide
CID 18578754
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-(3-fluoro-4-methylphenyl)acetamide
CID 18578836
6-(3-ethyl-4-methylanilino)-3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylethyl]-1H-pyrimidine-2,4-dione
CID 58656391
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)-5-{[(3-fluorophenyl)amino]methylidene}-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 1383258
(5Z)-3-(3,4-dimethylphenyl)-5-{[(4-fluorobenzyl)amino]methylidene}-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 1389049
(5Z)-3-(3,4-dimethylphenyl)-5-{[(4-fluorophenyl)amino]methylidene}-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 1414685
[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-(2-fluoroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 4587663) is [2-(2-fluoroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is Cc1ccc(/N=C(\SCC(=O)Nc2ccccc2F)c2c(O)n(C)c(=O)n(C)c2=O)cc1C.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is TXBJJZQKYFEMSM-QQTULTPQSA-N. The full InChI is InChI=1S/C23H23FN4O4S/c1-13-9-10-15(11-14(13)2)25-20(19-21(30)27(3)23(32)28(4)22(19)31)33-12-18(29)26-17-8-6-5-7-16(17)24/h5-11,30H,12H2,1-4H3,(H,26,29)/b25-20-.
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(2-fluoroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 470.53 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 4587663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).