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

C21H25FN4O4S — CID 137093958

IUPAC[2-(azepan-1-yl)-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)N2CCCCCC2)c(=O)n(C)c1=O
InChIInChI=1S/C21H25FN4O4S/c1-24-19(28)17(20(29)25(2)21(24)30)18(23-15-9-7-14(22)8-10-15)31-13-16(27)26-11-5-3-4-6-12-26/h7-10,28H,3-6,11-13H2,1-2H3/b23-18-
InChIKeyBAEHWCIAOUESBP-NKFKGCMQSA-N
MW448.52 g/mol
LogP2.14
Rot. Bonds4

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

[2-(azepan-1-yl)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137093958) has the molecular formula C21H25FN4O4S and a molecular weight of 448.52 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID137093958
Molecular FormulaC21H25FN4O4S
Molecular Weight448.52 g/mol
Exact Mass448.16
IUPAC Name[2-(azepan-1-yl)-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)N2CCCCCC2)c(=O)n(C)c1=O
InChIInChI=1S/C21H25FN4O4S/c1-24-19(28)17(20(29)25(2)21(24)30)18(23-15-9-7-14(22)8-10-15)31-13-16(27)26-11-5-3-4-6-12-26/h7-10,28H,3-6,11-13H2,1-2H3/b23-18-
InChIKeyBAEHWCIAOUESBP-NKFKGCMQSA-N
XLogP2.14
TPSA96.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.14
H-Bond Donors ≤ 51
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-(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-(2-methoxyethylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3547665
[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

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 137093958) is [2-(azepan-1-yl)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(azepan-1-yl)-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)N2CCCCCC2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is BAEHWCIAOUESBP-NKFKGCMQSA-N. The full InChI is InChI=1S/C21H25FN4O4S/c1-24-19(28)17(20(29)25(2)21(24)30)18(23-15-9-7-14(22)8-10-15)31-13-16(27)26-11-5-3-4-6-12-26/h7-10,28H,3-6,11-13H2,1-2H3/b23-18-.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(azepan-1-yl)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 448.52 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137093958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).