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

C22H20ClFN4O4S — CID 4038640

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1cccc(/N=C(\SCC(=O)Nc2ccc(F)c(Cl)c2)c2c(O)n(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C22H20ClFN4O4S/c1-12-5-4-6-13(9-12)26-19(18-20(30)27(2)22(32)28(3)21(18)31)33-11-17(29)25-14-7-8-16(24)15(23)10-14/h4-10,30H,11H2,1-3H3,(H,25,29)/b26-19-
InChIKeyHLPBGPRJZYVFCE-XHPQRKPJSA-N
MW490.94 g/mol
LogP3.34
Rot. Bonds5

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

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 4038640) has the molecular formula C22H20ClFN4O4S and a molecular weight of 490.94 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID4038640
Molecular FormulaC22H20ClFN4O4S
Molecular Weight490.94 g/mol
Exact Mass490.09
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1cccc(/N=C(\SCC(=O)Nc2ccc(F)c(Cl)c2)c2c(O)n(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C22H20ClFN4O4S/c1-12-5-4-6-13(9-12)26-19(18-20(30)27(2)22(32)28(3)21(18)31)33-11-17(29)25-14-7-8-16(24)15(23)10-14/h4-10,30H,11H2,1-3H3,(H,25,29)/b26-19-
InChIKeyHLPBGPRJZYVFCE-XHPQRKPJSA-N
XLogP3.34
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.94
LogP ≤ 53.34
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

5-{[(2-chlorobenzyl)sulfanyl](phenylamino)methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1419906
5-{[(4-chlorobenzyl)sulfanyl](phenylamino)methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1418394
2-((4-(3-chloro-4-fluorophenyl)-3-oxo-3,4-dihydropyrazin-2-yl)thio)-N-(3,5-dimethylphenyl)acetamide
CID 18579432
N-(3-chloro-4-fluorophenyl)-2-((4-(3,5-dimethylphenyl)-3-oxo-3,4-dihydropyrazin-2-yl)thio)acetamide
CID 18591385
3-(3-Chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)pyrimidin-4-one
CID 145424067
[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
[2-(3,5-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3422908
[2-(4-fluoroanilino)-2-oxoethyl] N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3431856
[2-(2-ethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3460050
[2-(4-fluoroanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3544254

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate (CID 4038640) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate is Cc1cccc(/N=C(\SCC(=O)Nc2ccc(F)c(Cl)c2)c2c(O)n(C)c(=O)n(C)c2=O)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is HLPBGPRJZYVFCE-XHPQRKPJSA-N. The full InChI is InChI=1S/C22H20ClFN4O4S/c1-12-5-4-6-13(9-12)26-19(18-20(30)27(2)22(32)28(3)21(18)31)33-11-17(29)25-14-7-8-16(24)15(23)10-14/h4-10,30H,11H2,1-3H3,(H,25,29)/b26-19-.
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 490.94 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 4038640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).