2-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile

C13H8FN3O3 — CID 80643051

IUPAC2-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile
SMILESCC(=O)c1c[nH]c(=O)n(-c2cccc(F)c2C#N)c1=O
InChIInChI=1S/C13H8FN3O3/c1-7(18)9-6-16-13(20)17(12(9)19)11-4-2-3-10(14)8(11)5-15/h2-4,6H,1H3,(H,16,20)
InChIKeyXHCZPGIGPROJHF-UHFFFAOYSA-N
MW273.22 g/mol
LogP0.74
Rot. Bonds2

About 2-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile

2-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile (PubChem CID 80643051) has the molecular formula C13H8FN3O3 and a molecular weight of 273.22 g/mol. Its IUPAC name is 2-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile
PubChem CID80643051
Molecular FormulaC13H8FN3O3
Molecular Weight273.22 g/mol
Exact Mass273.05
IUPAC Name2-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile
SMILESCC(=O)c1c[nH]c(=O)n(-c2cccc(F)c2C#N)c1=O
InChIInChI=1S/C13H8FN3O3/c1-7(18)9-6-16-13(20)17(12(9)19)11-4-2-3-10(14)8(11)5-15/h2-4,6H,1H3,(H,16,20)
InChIKeyXHCZPGIGPROJHF-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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Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile?
The IUPAC name of 2-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile (CID 80643051) is 2-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile.
What is the SMILES notation for 2-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile?
The canonical SMILES for 2-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile is CC(=O)c1c[nH]c(=O)n(-c2cccc(F)c2C#N)c1=O.
What is the InChIKey of 2-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile?
The InChIKey is XHCZPGIGPROJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O3/c1-7(18)9-6-16-13(20)17(12(9)19)11-4-2-3-10(14)8(11)5-15/h2-4,6H,1H3,(H,16,20).
What are the key properties of 2-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile?
2-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-6-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 2-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-6-fluorobenzonitrile is sourced from PubChem (CID 80643051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).