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

C18H21FN4O5S — CID 3547665

IUPAC[2-(2-methoxyethylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCOCCNC(=O)CS/C(=N\c1ccc(F)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C18H21FN4O5S/c1-22-16(25)14(17(26)23(2)18(22)27)15(21-12-6-4-11(19)5-7-12)29-10-13(24)20-8-9-28-3/h4-7,25H,8-10H2,1-3H3,(H,20,24)/b21-15-
InChIKeyZZVBGRYSLQEQTR-QNGOZBTKSA-N
MW424.45 g/mol
LogP0.50
Rot. Bonds7

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

[2-(2-methoxyethylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3547665) has the molecular formula C18H21FN4O5S and a molecular weight of 424.45 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3547665
Molecular FormulaC18H21FN4O5S
Molecular Weight424.45 g/mol
Exact Mass424.12
IUPAC Name[2-(2-methoxyethylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCOCCNC(=O)CS/C(=N\c1ccc(F)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C18H21FN4O5S/c1-22-16(25)14(17(26)23(2)18(22)27)15(21-12-6-4-11(19)5-7-12)29-10-13(24)20-8-9-28-3/h4-7,25H,8-10H2,1-3H3,(H,20,24)/b21-15-
InChIKeyZZVBGRYSLQEQTR-QNGOZBTKSA-N
XLogP0.50
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3403949
[2-(diethylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3413385
[2-(2-methylpropylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3488783
methyl 2-[N-(4-fluorophenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate
CID 3496278
[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-methylpiperidin-1-yl)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3894560
prop-2-enyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3894684
ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3899014
[2-(dipropylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3899015
[2-(butylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3913733
(2-anilino-2-oxoethyl) N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3930370

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3547665) is [2-(2-methoxyethylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(2-methoxyethylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(2-methoxyethylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is COCCNC(=O)CS/C(=N\c1ccc(F)cc1)c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of [2-(2-methoxyethylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is ZZVBGRYSLQEQTR-QNGOZBTKSA-N. The full InChI is InChI=1S/C18H21FN4O5S/c1-22-16(25)14(17(26)23(2)18(22)27)15(21-12-6-4-11(19)5-7-12)29-10-13(24)20-8-9-28-3/h4-7,25H,8-10H2,1-3H3,(H,20,24)/b21-15-.
What are the key properties of [2-(2-methoxyethylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(2-methoxyethylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 424.45 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3547665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).