5-fluoro-1-[4-fluoro-1-(fluoromethyl)-6-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione

C11H11F3N2O4 — CID 123702493

IUPAC5-fluoro-1-[4-fluoro-1-(fluoromethyl)-6-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione
SMILESCOC1C2C(F)C(n3cc(F)c(=O)[nH]c3=O)OC12CF
InChIInChI=1S/C11H11F3N2O4/c1-19-7-5-6(14)9(20-11(5,7)3-12)16-2-4(13)8(17)15-10(16)18/h2,5-7,9H,3H2,1H3,(H,15,17,18)
InChIKeyJSEKPZFDYBGHHH-UHFFFAOYSA-N
MW292.21 g/mol
LogP-0.10
Rot. Bonds3

About 5-fluoro-1-[4-fluoro-1-(fluoromethyl)-6-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione

5-fluoro-1-[4-fluoro-1-(fluoromethyl)-6-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione (PubChem CID 123702493) has the molecular formula C11H11F3N2O4 and a molecular weight of 292.21 g/mol. Its IUPAC name is 5-fluoro-1-[4-fluoro-1-(fluoromethyl)-6-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-[4-fluoro-1-(fluoromethyl)-6-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione
PubChem CID123702493
Molecular FormulaC11H11F3N2O4
Molecular Weight292.21 g/mol
Exact Mass292.07
IUPAC Name5-fluoro-1-[4-fluoro-1-(fluoromethyl)-6-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione
SMILESCOC1C2C(F)C(n3cc(F)c(=O)[nH]c3=O)OC12CF
InChIInChI=1S/C11H11F3N2O4/c1-19-7-5-6(14)9(20-11(5,7)3-12)16-2-4(13)8(17)15-10(16)18/h2,5-7,9H,3H2,1H3,(H,15,17,18)
InChIKeyJSEKPZFDYBGHHH-UHFFFAOYSA-N
XLogP-0.10
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-5-methoxy-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 174114381
5-fluoro-1-[(2R,3S,4R,5S)-3-fluoro-5-(fluoromethyl)-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 170387842
1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyclopropyl-3-fluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 174115555
1-[5-(chloromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 123183815
(2R,3R,4S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 175677764
1-(3,4-dihydroxy-5,5-dimethyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione
CID 20605137
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 174150744
1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 170212829
[(4S,5R)-2-(acetyloxymethyl)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 170391685
1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 175678243
1-[(2S,3R,5S)-4,4-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 11716120
1-[(2R,3S,4R,5R)-5-(bromomethyl)-3-fluoro-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 169068197

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[4-fluoro-1-(fluoromethyl)-6-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1-[4-fluoro-1-(fluoromethyl)-6-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione (CID 123702493) is 5-fluoro-1-[4-fluoro-1-(fluoromethyl)-6-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1-[4-fluoro-1-(fluoromethyl)-6-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1-[4-fluoro-1-(fluoromethyl)-6-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione is COC1C2C(F)C(n3cc(F)c(=O)[nH]c3=O)OC12CF.
What is the InChIKey of 5-fluoro-1-[4-fluoro-1-(fluoromethyl)-6-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione?
The InChIKey is JSEKPZFDYBGHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O4/c1-19-7-5-6(14)9(20-11(5,7)3-12)16-2-4(13)8(17)15-10(16)18/h2,5-7,9H,3H2,1H3,(H,15,17,18).
What are the key properties of 5-fluoro-1-[4-fluoro-1-(fluoromethyl)-6-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione?
5-fluoro-1-[4-fluoro-1-(fluoromethyl)-6-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione has a molecular weight of 292.21 g/mol, XLogP of -0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[4-fluoro-1-(fluoromethyl)-6-methoxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 123702493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).