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

C23H23FN4O4S — CID 3561996

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1cccc(NC(=O)CS/C(=N\c2ccc(F)cc2)c2c(O)n(C)c(=O)n(C)c2=O)c1C
InChIInChI=1S/C23H23FN4O4S/c1-13-6-5-7-17(14(13)2)26-18(29)12-33-20(25-16-10-8-15(24)9-11-16)19-21(30)27(3)23(32)28(4)22(19)31/h5-11,30H,12H2,1-4H3,(H,26,29)/b25-20-
InChIKeyMHSJQAZJPRMRRG-QQTULTPQSA-N
MW470.53 g/mol
LogP3.00
Rot. Bonds5

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

[2-(2,3-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3561996) has the molecular formula C23H23FN4O4S and a molecular weight of 470.53 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3561996
Molecular FormulaC23H23FN4O4S
Molecular Weight470.53 g/mol
Exact Mass470.14
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1cccc(NC(=O)CS/C(=N\c2ccc(F)cc2)c2c(O)n(C)c(=O)n(C)c2=O)c1C
InChIInChI=1S/C23H23FN4O4S/c1-13-6-5-7-17(14(13)2)26-18(29)12-33-20(25-16-10-8-15(24)9-11-16)19-21(30)27(3)23(32)28(4)22(19)31/h5-11,30H,12H2,1-4H3,(H,26,29)/b25-20-
InChIKeyMHSJQAZJPRMRRG-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-(diethylamino)ethyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)-N-(naphthalen-1-yl)acetamide
CID 18578596
2-((1-(2-(dimethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(naphthalen-1-yl)acetamide
CID 18578773
2-((1-(2-(dimethylamino)ethyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)-N-(naphthalen-1-yl)acetamide
CID 7587801
2-((1-(3-(dimethylamino)propyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)-N-(naphthalen-1-yl)acetamide
CID 18578621
2-({1-[3-(diethylamino)propyl]-2-oxo-1H,2H,5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}sulfanyl)-N-(naphthalen-1-yl)acetamide
CID 18578663
2-((1-(3-(diethylamino)propyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)-N-(2,3-dimethylphenyl)acetamide
CID 18578669
2-((1-(2-(diethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(naphthalen-1-yl)acetamide
CID 18578750
2-((1-(3-(dimethylamino)propyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(naphthalen-1-yl)acetamide
CID 18578832
2-{[6-Amino-1-(2,3-dimethylphenyl)-4-oxo-1,4-dihydropyrimidin-2-YL]sulfanyl}-N-(4-fluorophenyl)acetamide
CID 2986053
[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-(2,3-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3561996) is [2-(2,3-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is Cc1cccc(NC(=O)CS/C(=N\c2ccc(F)cc2)c2c(O)n(C)c(=O)n(C)c2=O)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is MHSJQAZJPRMRRG-QQTULTPQSA-N. The full InChI is InChI=1S/C23H23FN4O4S/c1-13-6-5-7-17(14(13)2)26-18(29)12-33-20(25-16-10-8-15(24)9-11-16)19-21(30)27(3)23(32)28(4)22(19)31/h5-11,30H,12H2,1-4H3,(H,26,29)/b25-20-.
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(2,3-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-(2,3-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3561996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).