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

C23H23FN4O4S — CID 3903824

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1cccc(C)c1NC(=O)CS/C(=N\c1ccc(F)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C23H23FN4O4S/c1-13-6-5-7-14(2)19(13)26-17(29)12-33-20(25-16-10-8-15(24)9-11-16)18-21(30)27(3)23(32)28(4)22(18)31/h5-11,30H,12H2,1-4H3,(H,26,29)/b25-20-
InChIKeyXILBYOXKZODUQZ-QQTULTPQSA-N
MW470.53 g/mol
LogP3.00
Rot. Bonds5

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

[2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3903824) has the molecular formula C23H23FN4O4S and a molecular weight of 470.53 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3903824
Molecular FormulaC23H23FN4O4S
Molecular Weight470.53 g/mol
Exact Mass470.14
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1cccc(C)c1NC(=O)CS/C(=N\c1ccc(F)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C23H23FN4O4S/c1-13-6-5-7-14(2)19(13)26-17(29)12-33-20(25-16-10-8-15(24)9-11-16)18-21(30)27(3)23(32)28(4)22(18)31/h5-11,30H,12H2,1-4H3,(H,26,29)/b25-20-
InChIKeyXILBYOXKZODUQZ-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

2-((1-(2-(dimethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(2,4-dimethylphenyl)acetamide
CID 7588013
Cambridge id 6549260
CID 135447350
2-((4-(3-fluorophenyl)-3-oxo-3,4-dihydropyrazin-2-yl)thio)-N-mesitylacetamide
CID 8721451
N-(2,4-dimethylphenyl)-2-((4-(4-fluorophenyl)-3-oxo-3,4-dihydropyrazin-2-yl)thio)acetamide
CID 16824553
N-(2,4-dimethylphenyl)-2-((4-(3-fluorophenyl)-3-oxo-3,4-dihydropyrazin-2-yl)thio)acetamide
CID 16824595
2-((1-(3-(dimethylamino)propyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(2-(trifluoromethyl)phenyl)acetamide
CID 18578816
N-(2,4-dimethylphenyl)-2-{[1-(2-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl]thio}acetamide
CID 135402175
[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
N-{4-[({1-[(4-Fluorophenyl)methyl]-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene}methyl)amino]phenyl}acetamide
CID 3337238
[2-(4-fluoroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3413388
[2-(3,5-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3422908

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3903824) is [2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is Cc1cccc(C)c1NC(=O)CS/C(=N\c1ccc(F)cc1)c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is XILBYOXKZODUQZ-QQTULTPQSA-N. The full InChI is InChI=1S/C23H23FN4O4S/c1-13-6-5-7-14(2)19(13)26-17(29)12-33-20(25-16-10-8-15(24)9-11-16)18-21(30)27(3)23(32)28(4)22(18)31/h5-11,30H,12H2,1-4H3,(H,26,29)/b25-20-.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-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-(2,6-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3903824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).