3-[2-(bromomethyl)-2-ethylbutyl]-5-iodo-6-methylpyrimidin-4-one

C12H18BrIN2O — CID 66340867

IUPAC3-[2-(bromomethyl)-2-ethylbutyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCCC(CC)(CBr)Cn1cnc(C)c(I)c1=O
InChIInChI=1S/C12H18BrIN2O/c1-4-12(5-2,6-13)7-16-8-15-9(3)10(14)11(16)17/h8H,4-7H2,1-3H3
InChIKeyZKHCGFPXSDTGLD-UHFFFAOYSA-N
MW413.10 g/mol
LogP3.36
Rot. Bonds5

About 3-[2-(bromomethyl)-2-ethylbutyl]-5-iodo-6-methylpyrimidin-4-one

3-[2-(bromomethyl)-2-ethylbutyl]-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66340867) has the molecular formula C12H18BrIN2O and a molecular weight of 413.10 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-2-ethylbutyl]-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(bromomethyl)-2-ethylbutyl]-5-iodo-6-methylpyrimidin-4-one
PubChem CID66340867
Molecular FormulaC12H18BrIN2O
Molecular Weight413.10 g/mol
Exact Mass411.96
IUPAC Name3-[2-(bromomethyl)-2-ethylbutyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCCC(CC)(CBr)Cn1cnc(C)c(I)c1=O
InChIInChI=1S/C12H18BrIN2O/c1-4-12(5-2,6-13)7-16-8-15-9(3)10(14)11(16)17/h8H,4-7H2,1-3H3
InChIKeyZKHCGFPXSDTGLD-UHFFFAOYSA-N
XLogP3.36
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.10
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)-2-ethylbutyl]-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(bromomethyl)-2-ethylbutyl]-5-iodo-6-methylpyrimidin-4-one (CID 66340867) is 3-[2-(bromomethyl)-2-ethylbutyl]-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(bromomethyl)-2-ethylbutyl]-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(bromomethyl)-2-ethylbutyl]-5-iodo-6-methylpyrimidin-4-one is CCC(CC)(CBr)Cn1cnc(C)c(I)c1=O.
What is the InChIKey of 3-[2-(bromomethyl)-2-ethylbutyl]-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is ZKHCGFPXSDTGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrIN2O/c1-4-12(5-2,6-13)7-16-8-15-9(3)10(14)11(16)17/h8H,4-7H2,1-3H3.
What are the key properties of 3-[2-(bromomethyl)-2-ethylbutyl]-5-iodo-6-methylpyrimidin-4-one?
3-[2-(bromomethyl)-2-ethylbutyl]-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 413.10 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-2-ethylbutyl]-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66340867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).