5-fluoro-6-(octylamino)-1H-pyrimidin-2-one

C12H20FN3O — CID 145209717

IUPAC5-fluoro-6-(octylamino)-1H-pyrimidin-2-one
SMILESCCCCCCCCNc1[nH]c(=O)ncc1F
InChIInChI=1S/C12H20FN3O/c1-2-3-4-5-6-7-8-14-11-10(13)9-15-12(17)16-11/h9H,2-8H2,1H3,(H2,14,15,16,17)
InChIKeyQFDGQIBTKNXWDP-UHFFFAOYSA-N
MW241.31 g/mol
LogP2.68
Rot. Bonds8

About 5-fluoro-6-(octylamino)-1H-pyrimidin-2-one

5-fluoro-6-(octylamino)-1H-pyrimidin-2-one (PubChem CID 145209717) has the molecular formula C12H20FN3O and a molecular weight of 241.31 g/mol. Its IUPAC name is 5-fluoro-6-(octylamino)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-fluoro-6-(octylamino)-1H-pyrimidin-2-one
PubChem CID145209717
Molecular FormulaC12H20FN3O
Molecular Weight241.31 g/mol
Exact Mass241.16
IUPAC Name5-fluoro-6-(octylamino)-1H-pyrimidin-2-one
SMILESCCCCCCCCNc1[nH]c(=O)ncc1F
InChIInChI=1S/C12H20FN3O/c1-2-3-4-5-6-7-8-14-11-10(13)9-15-12(17)16-11/h9H,2-8H2,1H3,(H2,14,15,16,17)
InChIKeyQFDGQIBTKNXWDP-UHFFFAOYSA-N
XLogP2.68
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-6-(octylamino)-1H-pyrimidin-2-one?
The IUPAC name of 5-fluoro-6-(octylamino)-1H-pyrimidin-2-one (CID 145209717) is 5-fluoro-6-(octylamino)-1H-pyrimidin-2-one.
What is the SMILES notation for 5-fluoro-6-(octylamino)-1H-pyrimidin-2-one?
The canonical SMILES for 5-fluoro-6-(octylamino)-1H-pyrimidin-2-one is CCCCCCCCNc1[nH]c(=O)ncc1F.
What is the InChIKey of 5-fluoro-6-(octylamino)-1H-pyrimidin-2-one?
The InChIKey is QFDGQIBTKNXWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN3O/c1-2-3-4-5-6-7-8-14-11-10(13)9-15-12(17)16-11/h9H,2-8H2,1H3,(H2,14,15,16,17).
What are the key properties of 5-fluoro-6-(octylamino)-1H-pyrimidin-2-one?
5-fluoro-6-(octylamino)-1H-pyrimidin-2-one has a molecular weight of 241.31 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-(octylamino)-1H-pyrimidin-2-one is sourced from PubChem (CID 145209717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).