2-fluoro-3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]benzonitrile

C13H10FN3O2 — CID 103912262

IUPAC2-fluoro-3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]benzonitrile
SMILESCn1ccc(=O)n(Cc2cccc(C#N)c2F)c1=O
InChIInChI=1S/C13H10FN3O2/c1-16-6-5-11(18)17(13(16)19)8-10-4-2-3-9(7-15)12(10)14/h2-6H,8H2,1H3
InChIKeyIOURKEDREJDBFL-UHFFFAOYSA-N
MW259.24 g/mol
LogP0.61
Rot. Bonds2

About 2-fluoro-3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]benzonitrile

2-fluoro-3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]benzonitrile (PubChem CID 103912262) has the molecular formula C13H10FN3O2 and a molecular weight of 259.24 g/mol. Its IUPAC name is 2-fluoro-3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]benzonitrile
PubChem CID103912262
Molecular FormulaC13H10FN3O2
Molecular Weight259.24 g/mol
Exact Mass259.08
IUPAC Name2-fluoro-3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]benzonitrile
SMILESCn1ccc(=O)n(Cc2cccc(C#N)c2F)c1=O
InChIInChI=1S/C13H10FN3O2/c1-16-6-5-11(18)17(13(16)19)8-10-4-2-3-9(7-15)12(10)14/h2-6H,8H2,1H3
InChIKeyIOURKEDREJDBFL-UHFFFAOYSA-N
XLogP0.61
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzonitrile
CID 107115055
3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107119968
3-[(5-chloro-2-fluorophenyl)methyl]-1-methylpyrimidine-2,4-dione
CID 102974838
3-[(5-fluoro-2-methylphenyl)methyl]-1-methylpyrimidine-2,4-dione
CID 105375307
2-fluoro-3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzonitrile
CID 103912270
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
3-[3-(2-fluorophenyl)-2-oxopropyl]-1-methylpyrimidine-2,4-dione
CID 63801201
3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-2-fluorobenzonitrile
CID 107115077
2-fluoro-3-(methylsulfonylmethyl)benzonitrile
CID 107120026
3-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
CID 107115073
3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile
CID 107114552
2-fluoro-3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]benzonitrile
CID 107114671

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]benzonitrile (CID 103912262) is 2-fluoro-3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]benzonitrile is Cn1ccc(=O)n(Cc2cccc(C#N)c2F)c1=O.
What is the InChIKey of 2-fluoro-3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]benzonitrile?
The InChIKey is IOURKEDREJDBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O2/c1-16-6-5-11(18)17(13(16)19)8-10-4-2-3-9(7-15)12(10)14/h2-6H,8H2,1H3.
What are the key properties of 2-fluoro-3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]benzonitrile?
2-fluoro-3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]benzonitrile has a molecular weight of 259.24 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 103912262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).