3-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid

C8H9FN2O4 — CID 139643593

IUPAC3-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid
SMILESCC(CC(=O)O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C8H9FN2O4/c1-4(2-6(12)13)11-3-5(9)7(14)10-8(11)15/h3-4H,2H2,1H3,(H,12,13)(H,10,14,15)
InChIKeyLAYMKYDXEPEOJD-UHFFFAOYSA-N
MW216.17 g/mol
LogP-0.29
Rot. Bonds3

About 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid

3-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid (PubChem CID 139643593) has the molecular formula C8H9FN2O4 and a molecular weight of 216.17 g/mol. Its IUPAC name is 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid
PubChem CID139643593
Molecular FormulaC8H9FN2O4
Molecular Weight216.17 g/mol
Exact Mass216.05
IUPAC Name3-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid
SMILESCC(CC(=O)O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C8H9FN2O4/c1-4(2-6(12)13)11-3-5(9)7(14)10-8(11)15/h3-4H,2H2,1H3,(H,12,13)(H,10,14,15)
InChIKeyLAYMKYDXEPEOJD-UHFFFAOYSA-N
XLogP-0.29
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.17
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid?
The IUPAC name of 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid (CID 139643593) is 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid.
What is the SMILES notation for 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid?
The canonical SMILES for 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid is CC(CC(=O)O)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid?
The InChIKey is LAYMKYDXEPEOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O4/c1-4(2-6(12)13)11-3-5(9)7(14)10-8(11)15/h3-4H,2H2,1H3,(H,12,13)(H,10,14,15).
What are the key properties of 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid?
3-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid has a molecular weight of 216.17 g/mol, XLogP of -0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid is sourced from PubChem (CID 139643593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).