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

C22H17ClF4N4O4S — CID 137093805

IUPAC[2-[2-chloro-5-(trifluoromethyl)anilino]-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)Nc2cc(C(F)(F)F)ccc2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C22H17ClF4N4O4S/c1-30-19(33)17(20(34)31(2)21(30)35)18(28-13-6-4-12(24)5-7-13)36-10-16(32)29-15-9-11(22(25,26)27)3-8-14(15)23/h3-9,33H,10H2,1-2H3,(H,29,32)/b28-18-
InChIKeyQRRSTWVYSJVZCP-VEILYXNESA-N
MW544.91 g/mol
LogP4.05
Rot. Bonds5

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

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137093805) has the molecular formula C22H17ClF4N4O4S and a molecular weight of 544.91 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID137093805
Molecular FormulaC22H17ClF4N4O4S
Molecular Weight544.91 g/mol
Exact Mass544.06
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)anilino]-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)Nc2cc(C(F)(F)F)ccc2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C22H17ClF4N4O4S/c1-30-19(33)17(20(34)31(2)21(30)35)18(28-13-6-4-12(24)5-7-13)36-10-16(32)29-15-9-11(22(25,26)27)3-8-14(15)23/h3-9,33H,10H2,1-2H3,(H,29,32)/b28-18-
InChIKeyQRRSTWVYSJVZCP-VEILYXNESA-N
XLogP4.05
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.91
LogP ≤ 54.05
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-{[(4-chlorobenzyl)sulfanyl](phenylamino)methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1418394
N-(2-chloro-5-(trifluoromethyl)phenyl)-2-((2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)acetamide
CID 16032738
N-(2-chloro-5-(trifluoromethyl)phenyl)-2-((1-(2-(dimethylamino)ethyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 18578572
N-(2-chloro-5-(trifluoromethyl)phenyl)-2-((1-(3-(dimethylamino)propyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 18578624
N-(2-chloro-5-(trifluoromethyl)phenyl)-2-((1-(2-(dimethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)acetamide
CID 18578776
[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-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 137093805) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-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)Nc2cc(C(F)(F)F)ccc2Cl)c(=O)n(C)c1=O.
What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is QRRSTWVYSJVZCP-VEILYXNESA-N. The full InChI is InChI=1S/C22H17ClF4N4O4S/c1-30-19(33)17(20(34)31(2)21(30)35)18(28-13-6-4-12(24)5-7-13)36-10-16(32)29-15-9-11(22(25,26)27)3-8-14(15)23/h3-9,33H,10H2,1-2H3,(H,29,32)/b28-18-.
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 544.91 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137093805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).