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

C8H9FN2O4 — CID 14551427

IUPAC4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid
SMILESO=C(O)CCCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C8H9FN2O4/c9-5-4-11(3-1-2-6(12)13)8(15)10-7(5)14/h4H,1-3H2,(H,12,13)(H,10,14,15)
InChIKeyPLPISKHKXMNQKW-UHFFFAOYSA-N
MW216.17 g/mol
LogP-0.46
Rot. Bonds4

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

4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid (PubChem CID 14551427) has the molecular formula C8H9FN2O4 and a molecular weight of 216.17 g/mol. Its IUPAC name is 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid
PubChem CID14551427
Molecular FormulaC8H9FN2O4
Molecular Weight216.17 g/mol
Exact Mass216.05
IUPAC Name4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid
SMILESO=C(O)CCCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C8H9FN2O4/c9-5-4-11(3-1-2-6(12)13)8(15)10-7(5)14/h4H,1-3H2,(H,12,13)(H,10,14,15)
InChIKeyPLPISKHKXMNQKW-UHFFFAOYSA-N
XLogP-0.46
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.17
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid?
The IUPAC name of 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid (CID 14551427) is 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid.
What is the SMILES notation for 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid?
The canonical SMILES for 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid is O=C(O)CCCn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid?
The InChIKey is PLPISKHKXMNQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O4/c9-5-4-11(3-1-2-6(12)13)8(15)10-7(5)14/h4H,1-3H2,(H,12,13)(H,10,14,15).
What are the key properties of 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid?
4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid has a molecular weight of 216.17 g/mol, XLogP of -0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoic acid is sourced from PubChem (CID 14551427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).