5-bromo-3-hexyl-6-methylpyrimidin-4-one

C11H17BrN2O — CID 66307913

IUPAC5-bromo-3-hexyl-6-methylpyrimidin-4-one
SMILESCCCCCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C11H17BrN2O/c1-3-4-5-6-7-14-8-13-9(2)10(12)11(14)15/h8H,3-7H2,1-2H3
InChIKeyVNHOGVCDQDLXIB-UHFFFAOYSA-N
MW273.17 g/mol
LogP2.89
Rot. Bonds5

About 5-bromo-3-hexyl-6-methylpyrimidin-4-one

5-bromo-3-hexyl-6-methylpyrimidin-4-one (PubChem CID 66307913) has the molecular formula C11H17BrN2O and a molecular weight of 273.17 g/mol. Its IUPAC name is 5-bromo-3-hexyl-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-hexyl-6-methylpyrimidin-4-one
PubChem CID66307913
Molecular FormulaC11H17BrN2O
Molecular Weight273.17 g/mol
Exact Mass272.05
IUPAC Name5-bromo-3-hexyl-6-methylpyrimidin-4-one
SMILESCCCCCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C11H17BrN2O/c1-3-4-5-6-7-14-8-13-9(2)10(12)11(14)15/h8H,3-7H2,1-2H3
InChIKeyVNHOGVCDQDLXIB-UHFFFAOYSA-N
XLogP2.89
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.89
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-hexyl-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-hexyl-6-methylpyrimidin-4-one (CID 66307913) is 5-bromo-3-hexyl-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-hexyl-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-hexyl-6-methylpyrimidin-4-one is CCCCCCn1cnc(C)c(Br)c1=O.
What is the InChIKey of 5-bromo-3-hexyl-6-methylpyrimidin-4-one?
The InChIKey is VNHOGVCDQDLXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O/c1-3-4-5-6-7-14-8-13-9(2)10(12)11(14)15/h8H,3-7H2,1-2H3.
What are the key properties of 5-bromo-3-hexyl-6-methylpyrimidin-4-one?
5-bromo-3-hexyl-6-methylpyrimidin-4-one has a molecular weight of 273.17 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hexyl-6-methylpyrimidin-4-one is sourced from PubChem (CID 66307913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).