5-fluoro-1-octanoylpyrimidine-2,4-dione

C12H17FN2O3 — CID 15228504

IUPAC5-fluoro-1-octanoylpyrimidine-2,4-dione
SMILESCCCCCCCC(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C12H17FN2O3/c1-2-3-4-5-6-7-10(16)15-8-9(13)11(17)14-12(15)18/h8H,2-7H2,1H3,(H,14,17,18)
InChIKeyWLPQPJSXBFDDLP-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.68
Rot. Bonds6

About 5-fluoro-1-octanoylpyrimidine-2,4-dione

5-fluoro-1-octanoylpyrimidine-2,4-dione (PubChem CID 15228504) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is 5-fluoro-1-octanoylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-octanoylpyrimidine-2,4-dione
PubChem CID15228504
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name5-fluoro-1-octanoylpyrimidine-2,4-dione
SMILESCCCCCCCC(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C12H17FN2O3/c1-2-3-4-5-6-7-10(16)15-8-9(13)11(17)14-12(15)18/h8H,2-7H2,1H3,(H,14,17,18)
InChIKeyWLPQPJSXBFDDLP-UHFFFAOYSA-N
XLogP1.68
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-octanoylpyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1-octanoylpyrimidine-2,4-dione (CID 15228504) is 5-fluoro-1-octanoylpyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1-octanoylpyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1-octanoylpyrimidine-2,4-dione is CCCCCCCC(=O)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 5-fluoro-1-octanoylpyrimidine-2,4-dione?
The InChIKey is WLPQPJSXBFDDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3/c1-2-3-4-5-6-7-10(16)15-8-9(13)11(17)14-12(15)18/h8H,2-7H2,1H3,(H,14,17,18).
What are the key properties of 5-fluoro-1-octanoylpyrimidine-2,4-dione?
5-fluoro-1-octanoylpyrimidine-2,4-dione has a molecular weight of 256.28 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-octanoylpyrimidine-2,4-dione is sourced from PubChem (CID 15228504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).