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

C21H19FN4O4S — CID 3930370

IUPAC(2-anilino-2-oxoethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccc(F)cc2)SCC(=O)Nc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C21H19FN4O4S/c1-25-19(28)17(20(29)26(2)21(25)30)18(24-15-10-8-13(22)9-11-15)31-12-16(27)23-14-6-4-3-5-7-14/h3-11,28H,12H2,1-2H3,(H,23,27)/b24-18-
InChIKeyRZKIAXFKBXIRRB-MOHJPFBDSA-N
MW442.47 g/mol
LogP2.38
Rot. Bonds5

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

(2-anilino-2-oxoethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3930370) has the molecular formula C21H19FN4O4S and a molecular weight of 442.47 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3930370
Molecular FormulaC21H19FN4O4S
Molecular Weight442.47 g/mol
Exact Mass442.11
IUPAC Name(2-anilino-2-oxoethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccc(F)cc2)SCC(=O)Nc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C21H19FN4O4S/c1-25-19(28)17(20(29)26(2)21(25)30)18(24-15-10-8-13(22)9-11-15)31-12-16(27)23-14-6-4-3-5-7-14/h3-11,28H,12H2,1-2H3,(H,23,27)/b24-18-
InChIKeyRZKIAXFKBXIRRB-MOHJPFBDSA-N
XLogP2.38
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.38
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'}

Analyze (2-anilino-2-oxoethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-((1-(3-(diethylamino)propyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)-N-(3,4-difluorophenyl)acetamide
CID 18578671
2-((1-(2-(diethylamino)ethyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)-N-(3,4-difluorophenyl)acetamide
CID 18578601
N-(2,4-difluorophenyl)-2-((1-(2-(dimethylamino)ethyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 7385544
2-((1-(2-(dimethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-phenylacetamide
CID 7588030
N-(3,4-difluorophenyl)-2-((1-(2-(dimethylamino)ethyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 7385577
2-[[1-[3-(dimethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
CID 7385613
2-((1-(2-(dimethylamino)ethyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)-N-(2-fluorophenyl)acetamide
CID 7385520
2-((1-(2-(dimethylamino)ethyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)-N-(4-fluorophenyl)acetamide
CID 7385524
2-((1-(2-(dimethylamino)ethyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)-N-(3-fluorophenyl)acetamide
CID 7385548
2-[[1-[3-(dimethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 7385648
N-(2,4-difluorophenyl)-2-((1-(2-(dimethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)acetamide
CID 7588092
2-((1-(2-(diethylamino)ethyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)-N-(2,4-difluorophenyl)acetamide
CID 18578592

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of (2-anilino-2-oxoethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3930370) is (2-anilino-2-oxoethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for (2-anilino-2-oxoethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for (2-anilino-2-oxoethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is Cn1c(O)c(/C(=N/c2ccc(F)cc2)SCC(=O)Nc2ccccc2)c(=O)n(C)c1=O.
What is the InChIKey of (2-anilino-2-oxoethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is RZKIAXFKBXIRRB-MOHJPFBDSA-N. The full InChI is InChI=1S/C21H19FN4O4S/c1-25-19(28)17(20(29)26(2)21(25)30)18(24-15-10-8-13(22)9-11-15)31-12-16(27)23-14-6-4-3-5-7-14/h3-11,28H,12H2,1-2H3,(H,23,27)/b24-18-.
What are the key properties of (2-anilino-2-oxoethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
(2-anilino-2-oxoethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 442.47 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3930370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).