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

C21H18ClFN4O4S — CID 4620794

IUPAC[2-(3-chloroanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccc(F)cc2)SCC(=O)Nc2cccc(Cl)c2)c(=O)n(C)c1=O
InChIInChI=1S/C21H18ClFN4O4S/c1-26-19(29)17(20(30)27(2)21(26)31)18(25-14-8-6-13(23)7-9-14)32-11-16(28)24-15-5-3-4-12(22)10-15/h3-10,29H,11H2,1-2H3,(H,24,28)/b25-18-
InChIKeyQGHMPGZCNDLPIZ-BWAHOGKJSA-N
MW476.92 g/mol
LogP3.03
Rot. Bonds5

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

[2-(3-chloroanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 4620794) has the molecular formula C21H18ClFN4O4S and a molecular weight of 476.92 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID4620794
Molecular FormulaC21H18ClFN4O4S
Molecular Weight476.92 g/mol
Exact Mass476.07
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccc(F)cc2)SCC(=O)Nc2cccc(Cl)c2)c(=O)n(C)c1=O
InChIInChI=1S/C21H18ClFN4O4S/c1-26-19(29)17(20(30)27(2)21(26)31)18(25-14-8-6-13(23)7-9-14)32-11-16(28)24-15-5-3-4-12(22)10-15/h3-10,29H,11H2,1-2H3,(H,24,28)/b25-18-
InChIKeyQGHMPGZCNDLPIZ-BWAHOGKJSA-N
XLogP3.03
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 53.03
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-(3-methoxyanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3975229
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 3926746
[2-(3-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 4259457
[2-(3-methylanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4287825
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 137093696
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 4007302
[2-(2-fluoroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3950252
[2-(4-methylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137168142
(2-oxo-2-piperidin-1-ylethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4267851
[2-(2-ethylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094097
[2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 3280532
[2-(4-bromo-2-methylanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094312

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 4620794) is [2-(3-chloroanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is Cn1c(O)c(/C(=N/c2ccc(F)cc2)SCC(=O)Nc2cccc(Cl)c2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is QGHMPGZCNDLPIZ-BWAHOGKJSA-N. The full InChI is InChI=1S/C21H18ClFN4O4S/c1-26-19(29)17(20(30)27(2)21(26)31)18(25-14-8-6-13(23)7-9-14)32-11-16(28)24-15-5-3-4-12(22)10-15/h3-10,29H,11H2,1-2H3,(H,24,28)/b25-18-.
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(3-chloroanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 476.92 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 4620794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).