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

C22H21FN4O4S — CID 3279812

IUPAC[2-(4-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1ccc(NC(=O)CS/C(=N\c2ccc(F)cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C22H21FN4O4S/c1-13-4-8-15(9-5-13)24-17(28)12-32-19(25-16-10-6-14(23)7-11-16)18-20(29)26(2)22(31)27(3)21(18)30/h4-11,29H,12H2,1-3H3,(H,24,28)/b25-19-
InChIKeyMYCLPIQAVQNIIZ-PLRJNAJWSA-N
MW456.50 g/mol
LogP2.69
Rot. Bonds5

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

[2-(4-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3279812) has the molecular formula C22H21FN4O4S and a molecular weight of 456.50 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3279812
Molecular FormulaC22H21FN4O4S
Molecular Weight456.50 g/mol
Exact Mass456.13
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1ccc(NC(=O)CS/C(=N\c2ccc(F)cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C22H21FN4O4S/c1-13-4-8-15(9-5-13)24-17(28)12-32-19(25-16-10-6-14(23)7-11-16)18-20(29)26(2)22(31)27(3)21(18)30/h4-11,29H,12H2,1-3H3,(H,24,28)/b25-19-
InChIKeyMYCLPIQAVQNIIZ-PLRJNAJWSA-N
XLogP2.69
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.69
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-(3-fluoro-4-methylphenyl)-3-oxo-3,4-dihydropyrazin-2-yl)thio)-N-phenethylacetamide
CID 7386548
2-((1-(2-(dimethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(4-ethylphenyl)acetamide
CID 7588009
2-((1-(2-(diethylamino)ethyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)-N-(3-fluoro-4-methylphenyl)acetamide
CID 18578600
2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 24981613
2-[[1-[3-(dimethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 7385607
2-((1-(3-(diethylamino)propyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)-N-(3-fluoro-4-methylphenyl)acetamide
CID 18578670
N-(4-butylphenyl)-2-((1-(2-(diethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)acetamide
CID 18578752
2-((1-(2-(diethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(3-fluoro-4-methylphenyl)acetamide
CID 18578754
2-((1-(2-(dimethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(4-(trifluoromethyl)phenyl)acetamide
CID 18578757
2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 25162263
2-[[1-[3-(dimethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7385662
2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-N-(4-methylphenyl)propanamide
CID 45881474

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3279812) is [2-(4-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is Cc1ccc(NC(=O)CS/C(=N\c2ccc(F)cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is MYCLPIQAVQNIIZ-PLRJNAJWSA-N. The full InChI is InChI=1S/C22H21FN4O4S/c1-13-4-8-15(9-5-13)24-17(28)12-32-19(25-16-10-6-14(23)7-11-16)18-20(29)26(2)22(31)27(3)21(18)30/h4-11,29H,12H2,1-3H3,(H,24,28)/b25-19-.
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(4-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 456.50 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3279812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).