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

C21H18BrFN4O4S — CID 137094120

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccccc2)SCC(=O)Nc2ccc(Br)cc2F)c(=O)n(C)c1=O
InChIInChI=1S/C21H18BrFN4O4S/c1-26-19(29)17(20(30)27(2)21(26)31)18(24-13-6-4-3-5-7-13)32-11-16(28)25-15-9-8-12(22)10-14(15)23/h3-10,29H,11H2,1-2H3,(H,25,28)/b24-18-
InChIKeyZMTWDKGZFUEHSS-MOHJPFBDSA-N
MW521.37 g/mol
LogP3.14
Rot. Bonds5

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

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate (PubChem CID 137094120) has the molecular formula C21H18BrFN4O4S and a molecular weight of 521.37 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
PubChem CID137094120
Molecular FormulaC21H18BrFN4O4S
Molecular Weight521.37 g/mol
Exact Mass520.02
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccccc2)SCC(=O)Nc2ccc(Br)cc2F)c(=O)n(C)c1=O
InChIInChI=1S/C21H18BrFN4O4S/c1-26-19(29)17(20(30)27(2)21(26)31)18(24-13-6-4-3-5-7-13)32-11-16(28)25-15-9-8-12(22)10-14(15)23/h3-10,29H,11H2,1-2H3,(H,25,28)/b24-18-
InChIKeyZMTWDKGZFUEHSS-MOHJPFBDSA-N
XLogP3.14
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.37
LogP ≤ 53.14
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

(4-bromophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3260350
[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-(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-(2-methylpropylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3488783
1-[[1-(4-Bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-fluorophenyl)urea
CID 3511218
[2-(4-fluoroanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3544254
[2-oxo-2-(propylamino)ethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3884445
[2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3903824
[2-(4-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3911772

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate (CID 137094120) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate is Cn1c(O)c(/C(=N/c2ccccc2)SCC(=O)Nc2ccc(Br)cc2F)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
The InChIKey is ZMTWDKGZFUEHSS-MOHJPFBDSA-N. The full InChI is InChI=1S/C21H18BrFN4O4S/c1-26-19(29)17(20(30)27(2)21(26)31)18(24-13-6-4-3-5-7-13)32-11-16(28)25-15-9-8-12(22)10-14(15)23/h3-10,29H,11H2,1-2H3,(H,25,28)/b24-18-.
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate has a molecular weight of 521.37 g/mol, XLogP of 3.14, 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-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate is sourced from PubChem (CID 137094120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).