5-bromo-6-methyl-3-octylpyrimidin-4-one

C13H21BrN2O — CID 66310017

IUPAC5-bromo-6-methyl-3-octylpyrimidin-4-one
SMILESCCCCCCCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C13H21BrN2O/c1-3-4-5-6-7-8-9-16-10-15-11(2)12(14)13(16)17/h10H,3-9H2,1-2H3
InChIKeyZVTZTPACFMGRHH-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.67
Rot. Bonds7

About 5-bromo-6-methyl-3-octylpyrimidin-4-one

5-bromo-6-methyl-3-octylpyrimidin-4-one (PubChem CID 66310017) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 5-bromo-6-methyl-3-octylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-methyl-3-octylpyrimidin-4-one
PubChem CID66310017
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name5-bromo-6-methyl-3-octylpyrimidin-4-one
SMILESCCCCCCCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C13H21BrN2O/c1-3-4-5-6-7-8-9-16-10-15-11(2)12(14)13(16)17/h10H,3-9H2,1-2H3
InChIKeyZVTZTPACFMGRHH-UHFFFAOYSA-N
XLogP3.67
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.67
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-6-methyl-3-octylpyrimidin-4-one?
The IUPAC name of 5-bromo-6-methyl-3-octylpyrimidin-4-one (CID 66310017) is 5-bromo-6-methyl-3-octylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-methyl-3-octylpyrimidin-4-one?
The canonical SMILES for 5-bromo-6-methyl-3-octylpyrimidin-4-one is CCCCCCCCn1cnc(C)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-methyl-3-octylpyrimidin-4-one?
The InChIKey is ZVTZTPACFMGRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-3-4-5-6-7-8-9-16-10-15-11(2)12(14)13(16)17/h10H,3-9H2,1-2H3.
What are the key properties of 5-bromo-6-methyl-3-octylpyrimidin-4-one?
5-bromo-6-methyl-3-octylpyrimidin-4-one has a molecular weight of 301.23 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-3-octylpyrimidin-4-one is sourced from PubChem (CID 66310017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).