[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate

C23H23BrN4O4S — CID 137093751

IUPAC[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
SMILESCc1cc(Br)cc(C)c1NC(=O)CS/C(=N\c1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C23H23BrN4O4S/c1-13-10-15(24)11-14(2)19(13)26-17(29)12-33-20(25-16-8-6-5-7-9-16)18-21(30)27(3)23(32)28(4)22(18)31/h5-11,30H,12H2,1-4H3,(H,26,29)/b25-20-
InChIKeySWXHHDFFFLRYCM-QQTULTPQSA-N
MW531.43 g/mol
LogP3.62
Rot. Bonds5

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

[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate (PubChem CID 137093751) has the molecular formula C23H23BrN4O4S and a molecular weight of 531.43 g/mol. Its IUPAC name is [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
PubChem CID137093751
Molecular FormulaC23H23BrN4O4S
Molecular Weight531.43 g/mol
Exact Mass530.06
IUPAC Name[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
SMILESCc1cc(Br)cc(C)c1NC(=O)CS/C(=N\c1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C23H23BrN4O4S/c1-13-10-15(24)11-14(2)19(13)26-17(29)12-33-20(25-16-8-6-5-7-9-16)18-21(30)27(3)23(32)28(4)22(18)31/h5-11,30H,12H2,1-4H3,(H,26,29)/b25-20-
InChIKeySWXHHDFFFLRYCM-QQTULTPQSA-N
XLogP3.62
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.43
LogP ≤ 53.62
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-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 137094302
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093698
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 137093696
(2-anilino-2-oxoethyl) 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094231
[2-(4-bromo-2-methylanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094312
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 3926746
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 4007302
[2-(2-methylanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3373686
[2-(2-methoxyanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 3905884
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 137168226
[2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 3280532
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 3903828

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
The IUPAC name of [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate (CID 137093751) is [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate is Cc1cc(Br)cc(C)c1NC(=O)CS/C(=N\c1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
The InChIKey is SWXHHDFFFLRYCM-QQTULTPQSA-N. The full InChI is InChI=1S/C23H23BrN4O4S/c1-13-10-15(24)11-14(2)19(13)26-17(29)12-33-20(25-16-8-6-5-7-9-16)18-21(30)27(3)23(32)28(4)22(18)31/h5-11,30H,12H2,1-4H3,(H,26,29)/b25-20-.
What are the key properties of [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate has a molecular weight of 531.43 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate is sourced from PubChem (CID 137093751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).