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

C22H21FN4O5S — CID 137094136

IUPAC[2-(3-methoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCOc1cccc(NC(=O)CS/C(=N\c2ccc(F)cc2)c2c(O)n(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C22H21FN4O5S/c1-26-20(29)18(21(30)27(2)22(26)31)19(25-14-9-7-13(23)8-10-14)33-12-17(28)24-15-5-4-6-16(11-15)32-3/h4-11,29H,12H2,1-3H3,(H,24,28)/b25-19-
InChIKeyOBCFGHPABMFZGG-PLRJNAJWSA-N
MW472.50 g/mol
LogP2.39
Rot. Bonds6

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

[2-(3-methoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137094136) has the molecular formula C22H21FN4O5S and a molecular weight of 472.50 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID137094136
Molecular FormulaC22H21FN4O5S
Molecular Weight472.50 g/mol
Exact Mass472.12
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCOc1cccc(NC(=O)CS/C(=N\c2ccc(F)cc2)c2c(O)n(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C22H21FN4O5S/c1-26-20(29)18(21(30)27(2)22(26)31)19(25-14-9-7-13(23)8-10-14)33-12-17(28)24-15-5-4-6-16(11-15)32-3/h4-11,29H,12H2,1-3H3,(H,24,28)/b25-19-
InChIKeyOBCFGHPABMFZGG-PLRJNAJWSA-N
XLogP2.39
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-((1-(2-(dimethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(3-methoxyphenyl)acetamide
CID 7588022
N-(3-methoxyphenyl)-2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetamide
CID 7185449
2-{[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl]thio}-N-(3-methoxyphenyl)acetamide
CID 135452347
2-[(5-ethyl-4-hydroxy-6-oxo-1-phenyl-1,6-dihydro-2-pyrimidinyl)thio]-N-(3-methoxyphenyl)acetamide
CID 135447319
5-[(2-Fluorophenyl)methyliminomethyl]-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione
CID 1379793
5-{[(4-fluorophenyl)amino]methylene}-1-(3-methoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1379815
5-{[(2-fluorophenyl)amino]methylene}-1-(3-methoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1379816
2-((4-(4-fluorophenyl)-3-oxo-3,4-dihydropyrazin-2-yl)thio)-N-(3-methoxyphenyl)acetamide
CID 16824561
1-(2-fluorophenyl)-5-{[(3-methoxyphenyl)amino]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 2844640
2-[(3-Fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-(3-methoxyphenyl)-6-(methylamino)pyrimidin-4-one
CID 145424084
1-(3-methoxyphenyl)-5-{[(4-methoxyphenyl)amino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2844605
2-phenoxyethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3373685

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 137094136) is [2-(3-methoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is COc1cccc(NC(=O)CS/C(=N\c2ccc(F)cc2)c2c(O)n(C)c(=O)n(C)c2=O)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is OBCFGHPABMFZGG-PLRJNAJWSA-N. The full InChI is InChI=1S/C22H21FN4O5S/c1-26-20(29)18(21(30)27(2)22(26)31)19(25-14-9-7-13(23)8-10-14)33-12-17(28)24-15-5-4-6-16(11-15)32-3/h4-11,29H,12H2,1-3H3,(H,24,28)/b25-19-.
What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(3-methoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 472.50 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137094136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).