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

C23H22BrClN4O4S — CID 137093679

IUPAC[2-(4-bromo-2-chloroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1ccc(/N=C(\SCC(=O)Nc2ccc(Br)cc2Cl)c2c(O)n(C)c(=O)n(C)c2=O)cc1C
InChIInChI=1S/C23H22BrClN4O4S/c1-12-5-7-15(9-13(12)2)26-20(19-21(31)28(3)23(33)29(4)22(19)32)34-11-18(30)27-17-8-6-14(24)10-16(17)25/h5-10,31H,11H2,1-4H3,(H,27,30)/b26-20-
InChIKeyHOIYUGFYKSGZGO-QOMWVZHYSA-N
MW565.88 g/mol
LogP4.27
Rot. Bonds5

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

[2-(4-bromo-2-chloroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137093679) has the molecular formula C23H22BrClN4O4S and a molecular weight of 565.88 g/mol. Its IUPAC name is [2-(4-bromo-2-chloroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(4-bromo-2-chloroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID137093679
Molecular FormulaC23H22BrClN4O4S
Molecular Weight565.88 g/mol
Exact Mass564.02
IUPAC Name[2-(4-bromo-2-chloroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1ccc(/N=C(\SCC(=O)Nc2ccc(Br)cc2Cl)c2c(O)n(C)c(=O)n(C)c2=O)cc1C
InChIInChI=1S/C23H22BrClN4O4S/c1-12-5-7-15(9-13(12)2)26-20(19-21(31)28(3)23(33)29(4)22(19)32)34-11-18(30)27-17-8-6-14(24)10-16(17)25/h5-10,31H,11H2,1-4H3,(H,27,30)/b26-20-
InChIKeyHOIYUGFYKSGZGO-QOMWVZHYSA-N
XLogP4.27
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.88
LogP ≤ 54.27
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-(2-methylanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3373686
[2-(3,4-dimethylanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3958147
[2-(4-bromo-2-methylanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094312
[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093641
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 137093696
[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 137093751
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094177
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094143
(4-chlorophenyl)methyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137168227
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 4007302
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 137168226
[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 137094302

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 137093679) is [2-(4-bromo-2-chloroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is Cc1ccc(/N=C(\SCC(=O)Nc2ccc(Br)cc2Cl)c2c(O)n(C)c(=O)n(C)c2=O)cc1C.
What is the InChIKey of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is HOIYUGFYKSGZGO-QOMWVZHYSA-N. The full InChI is InChI=1S/C23H22BrClN4O4S/c1-12-5-7-15(9-13(12)2)26-20(19-21(31)28(3)23(33)29(4)22(19)32)34-11-18(30)27-17-8-6-14(24)10-16(17)25/h5-10,31H,11H2,1-4H3,(H,27,30)/b26-20-.
What are the key properties of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 565.88 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137093679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).