5-bromo-3-hexylpyrimidin-4-one

C10H15BrN2O — CID 66308697

IUPAC5-bromo-3-hexylpyrimidin-4-one
SMILESCCCCCCn1cncc(Br)c1=O
InChIInChI=1S/C10H15BrN2O/c1-2-3-4-5-6-13-8-12-7-9(11)10(13)14/h7-8H,2-6H2,1H3
InChIKeyFYIKMCFOIUPJEM-UHFFFAOYSA-N
MW259.15 g/mol
LogP2.59
Rot. Bonds5

About 5-bromo-3-hexylpyrimidin-4-one

5-bromo-3-hexylpyrimidin-4-one (PubChem CID 66308697) has the molecular formula C10H15BrN2O and a molecular weight of 259.15 g/mol. Its IUPAC name is 5-bromo-3-hexylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-hexylpyrimidin-4-one
PubChem CID66308697
Molecular FormulaC10H15BrN2O
Molecular Weight259.15 g/mol
Exact Mass258.04
IUPAC Name5-bromo-3-hexylpyrimidin-4-one
SMILESCCCCCCn1cncc(Br)c1=O
InChIInChI=1S/C10H15BrN2O/c1-2-3-4-5-6-13-8-12-7-9(11)10(13)14/h7-8H,2-6H2,1H3
InChIKeyFYIKMCFOIUPJEM-UHFFFAOYSA-N
XLogP2.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.15
LogP ≤ 52.59
H-Bond Donors ≤ 50
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-bromo-3-hexylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-hexylpyrimidin-4-one (CID 66308697) is 5-bromo-3-hexylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-hexylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-hexylpyrimidin-4-one is CCCCCCn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-hexylpyrimidin-4-one?
The InChIKey is FYIKMCFOIUPJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O/c1-2-3-4-5-6-13-8-12-7-9(11)10(13)14/h7-8H,2-6H2,1H3.
What are the key properties of 5-bromo-3-hexylpyrimidin-4-one?
5-bromo-3-hexylpyrimidin-4-one has a molecular weight of 259.15 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hexylpyrimidin-4-one is sourced from PubChem (CID 66308697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).