5-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-2-fluorobenzonitrile

C13H8FN3O3 — CID 80643209

IUPAC5-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-2-fluorobenzonitrile
SMILESCC(=O)c1c[nH]c(=O)n(-c2ccc(F)c(C#N)c2)c1=O
InChIInChI=1S/C13H8FN3O3/c1-7(18)10-6-16-13(20)17(12(10)19)9-2-3-11(14)8(4-9)5-15/h2-4,6H,1H3,(H,16,20)
InChIKeyRXAFNJUMWRDSJY-UHFFFAOYSA-N
MW273.22 g/mol
LogP0.74
Rot. Bonds2

About 5-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-2-fluorobenzonitrile

5-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-2-fluorobenzonitrile (PubChem CID 80643209) has the molecular formula C13H8FN3O3 and a molecular weight of 273.22 g/mol. Its IUPAC name is 5-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-2-fluorobenzonitrile
PubChem CID80643209
Molecular FormulaC13H8FN3O3
Molecular Weight273.22 g/mol
Exact Mass273.05
IUPAC Name5-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-2-fluorobenzonitrile
SMILESCC(=O)c1c[nH]c(=O)n(-c2ccc(F)c(C#N)c2)c1=O
InChIInChI=1S/C13H8FN3O3/c1-7(18)10-6-16-13(20)17(12(10)19)9-2-3-11(14)8(4-9)5-15/h2-4,6H,1H3,(H,16,20)
InChIKeyRXAFNJUMWRDSJY-UHFFFAOYSA-N
XLogP0.74
TPSA95.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-acetyl-3-(3,4-difluorophenyl)-1H-pyrimidine-2,4-dione
CID 80643335
5-acetyl-3-(1,3-benzodioxol-5-yl)-1H-pyrimidine-2,4-dione
CID 80643686
5-acetyl-3-(3-bromo-4-chlorophenyl)-1H-pyrimidine-2,4-dione
CID 80643787
5-acetyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
CID 80649586
2-fluoro-5-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile
CID 112600343
5-(2,5-dimethylpyrrol-1-yl)-2-fluorobenzonitrile
CID 62316510
5-acetyl-3-pyridin-3-yl-1H-pyrimidine-2,4-dione
CID 80643260
3-(3-chloro-4-fluorophenyl)-N-(2-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 7137461
N-(3-fluoro-4-methylphenyl)-3-(4-methoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 7137394
5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluorobenzonitrile
CID 162676558
5-acetyl-3-[1-(4-chlorophenyl)ethyl]-1H-pyrimidine-2,4-dione
CID 80643490
methyl 4-[[3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]benzoate
CID 7137362

Frequently Asked Questions

What is the IUPAC name of 5-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-2-fluorobenzonitrile?
The IUPAC name of 5-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-2-fluorobenzonitrile (CID 80643209) is 5-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-2-fluorobenzonitrile is CC(=O)c1c[nH]c(=O)n(-c2ccc(F)c(C#N)c2)c1=O.
What is the InChIKey of 5-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-2-fluorobenzonitrile?
The InChIKey is RXAFNJUMWRDSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O3/c1-7(18)10-6-16-13(20)17(12(10)19)9-2-3-11(14)8(4-9)5-15/h2-4,6H,1H3,(H,16,20).
What are the key properties of 5-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-2-fluorobenzonitrile?
5-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-2-fluorobenzonitrile has a molecular weight of 273.22 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 80643209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).