[2-oxo-2-(propylamino)ethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

C18H21FN4O4S — CID 3884445

IUPAC[2-oxo-2-(propylamino)ethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCCNC(=O)CS/C(=N\c1ccc(F)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C18H21FN4O4S/c1-4-9-20-13(24)10-28-15(21-12-7-5-11(19)6-8-12)14-16(25)22(2)18(27)23(3)17(14)26/h5-8,25H,4,9-10H2,1-3H3,(H,20,24)/b21-15-
InChIKeyDUZPSSDNUCAGJB-QNGOZBTKSA-N
MW408.46 g/mol
LogP1.27
Rot. Bonds6

About [2-oxo-2-(propylamino)ethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

[2-oxo-2-(propylamino)ethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3884445) has the molecular formula C18H21FN4O4S and a molecular weight of 408.46 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3884445
Molecular FormulaC18H21FN4O4S
Molecular Weight408.46 g/mol
Exact Mass408.13
IUPAC Name[2-oxo-2-(propylamino)ethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCCNC(=O)CS/C(=N\c1ccc(F)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C18H21FN4O4S/c1-4-9-20-13(24)10-28-15(21-12-7-5-11(19)6-8-12)14-16(25)22(2)18(27)23(3)17(14)26/h5-8,25H,4,9-10H2,1-3H3,(H,20,24)/b21-15-
InChIKeyDUZPSSDNUCAGJB-QNGOZBTKSA-N
XLogP1.27
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.27
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

methyl 6-hydroxy-1,3-dimethyl-2,4-dioxo-N-phenyl-1,2,3,4-tetrahydropyrimidine-5-carbimidothioate
CID 660104
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
5-{[(4-fluorophenyl)amino]methylene}-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1905204
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
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-(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
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
2-((1-(3-(diethylamino)propyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)-N-(2-fluorophenyl)acetamide
CID 18578645

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3884445) is [2-oxo-2-(propylamino)ethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCCNC(=O)CS/C(=N\c1ccc(F)cc1)c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is DUZPSSDNUCAGJB-QNGOZBTKSA-N. The full InChI is InChI=1S/C18H21FN4O4S/c1-4-9-20-13(24)10-28-15(21-12-7-5-11(19)6-8-12)14-16(25)22(2)18(27)23(3)17(14)26/h5-8,25H,4,9-10H2,1-3H3,(H,20,24)/b21-15-.
What are the key properties of [2-oxo-2-(propylamino)ethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-oxo-2-(propylamino)ethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 408.46 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3884445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).