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

C22H18ClF3N4O4S — CID 137094140

IUPAC[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccccc2)SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C22H18ClF3N4O4S/c1-29-19(32)17(20(33)30(2)21(29)34)18(27-13-6-4-3-5-7-13)35-11-16(31)28-15-10-12(22(24,25)26)8-9-14(15)23/h3-10,32H,11H2,1-2H3,(H,28,31)/b27-18-
InChIKeyAEGSCMUCGVRWQD-IMRQLAEWSA-N
MW526.92 g/mol
LogP3.91
Rot. Bonds5

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

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate (PubChem CID 137094140) has the molecular formula C22H18ClF3N4O4S and a molecular weight of 526.92 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
PubChem CID137094140
Molecular FormulaC22H18ClF3N4O4S
Molecular Weight526.92 g/mol
Exact Mass526.07
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccccc2)SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C22H18ClF3N4O4S/c1-29-19(32)17(20(33)30(2)21(29)34)18(27-13-6-4-3-5-7-13)35-11-16(31)28-15-10-12(22(24,25)26)8-9-14(15)23/h3-10,32H,11H2,1-2H3,(H,28,31)/b27-18-
InChIKeyAEGSCMUCGVRWQD-IMRQLAEWSA-N
XLogP3.91
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.92
LogP ≤ 53.91
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-({2-oxo-1H,2H,5H,6H,7H-cyclopenta[D]pyrimidin-4-YL}sulfanyl)acetamide
CID 7185232
2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 5045497
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

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate (CID 137094140) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate is Cn1c(O)c(/C(=N/c2ccccc2)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] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
The InChIKey is AEGSCMUCGVRWQD-IMRQLAEWSA-N. The full InChI is InChI=1S/C22H18ClF3N4O4S/c1-29-19(32)17(20(33)30(2)21(29)34)18(27-13-6-4-3-5-7-13)35-11-16(31)28-15-10-12(22(24,25)26)8-9-14(15)23/h3-10,32H,11H2,1-2H3,(H,28,31)/b27-18-.
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate has a molecular weight of 526.92 g/mol, XLogP of 3.91, 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] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate is sourced from PubChem (CID 137094140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).