5-fluoro-3-octylpyrimidin-4-one

C12H19FN2O — CID 166235599

IUPAC5-fluoro-3-octylpyrimidin-4-one
SMILESCCCCCCCCn1cncc(F)c1=O
InChIInChI=1S/C12H19FN2O/c1-2-3-4-5-6-7-8-15-10-14-9-11(13)12(15)16/h9-10H,2-8H2,1H3
InChIKeyYIOBLGRUFBKLDN-UHFFFAOYSA-N
MW226.29 g/mol
LogP2.74
Rot. Bonds7

About 5-fluoro-3-octylpyrimidin-4-one

5-fluoro-3-octylpyrimidin-4-one (PubChem CID 166235599) has the molecular formula C12H19FN2O and a molecular weight of 226.29 g/mol. Its IUPAC name is 5-fluoro-3-octylpyrimidin-4-one.

Molecular Properties

Compound Name5-fluoro-3-octylpyrimidin-4-one
PubChem CID166235599
Molecular FormulaC12H19FN2O
Molecular Weight226.29 g/mol
Exact Mass226.15
IUPAC Name5-fluoro-3-octylpyrimidin-4-one
SMILESCCCCCCCCn1cncc(F)c1=O
InChIInChI=1S/C12H19FN2O/c1-2-3-4-5-6-7-8-15-10-14-9-11(13)12(15)16/h9-10H,2-8H2,1H3
InChIKeyYIOBLGRUFBKLDN-UHFFFAOYSA-N
XLogP2.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-fluoro-3-octylpyrimidin-4-one 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 5-fluoro-3-octylpyrimidin-4-one?
The IUPAC name of 5-fluoro-3-octylpyrimidin-4-one (CID 166235599) is 5-fluoro-3-octylpyrimidin-4-one.
What is the SMILES notation for 5-fluoro-3-octylpyrimidin-4-one?
The canonical SMILES for 5-fluoro-3-octylpyrimidin-4-one is CCCCCCCCn1cncc(F)c1=O.
What is the InChIKey of 5-fluoro-3-octylpyrimidin-4-one?
The InChIKey is YIOBLGRUFBKLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O/c1-2-3-4-5-6-7-8-15-10-14-9-11(13)12(15)16/h9-10H,2-8H2,1H3.
What are the key properties of 5-fluoro-3-octylpyrimidin-4-one?
5-fluoro-3-octylpyrimidin-4-one has a molecular weight of 226.29 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-octylpyrimidin-4-one is sourced from PubChem (CID 166235599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).