3-[2-(bromomethyl)butyl]-2,6-dimethylpyrimidin-4-one

C11H17BrN2O — CID 64995492

IUPAC3-[2-(bromomethyl)butyl]-2,6-dimethylpyrimidin-4-one
SMILESCCC(CBr)Cn1c(C)nc(C)cc1=O
InChIInChI=1S/C11H17BrN2O/c1-4-10(6-12)7-14-9(3)13-8(2)5-11(14)15/h5,10H,4,6-7H2,1-3H3
InChIKeyRXZNPSIVFAKUSR-UHFFFAOYSA-N
MW273.17 g/mol
LogP2.28
Rot. Bonds4

About 3-[2-(bromomethyl)butyl]-2,6-dimethylpyrimidin-4-one

3-[2-(bromomethyl)butyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 64995492) has the molecular formula C11H17BrN2O and a molecular weight of 273.17 g/mol. Its IUPAC name is 3-[2-(bromomethyl)butyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(bromomethyl)butyl]-2,6-dimethylpyrimidin-4-one
PubChem CID64995492
Molecular FormulaC11H17BrN2O
Molecular Weight273.17 g/mol
Exact Mass272.05
IUPAC Name3-[2-(bromomethyl)butyl]-2,6-dimethylpyrimidin-4-one
SMILESCCC(CBr)Cn1c(C)nc(C)cc1=O
InChIInChI=1S/C11H17BrN2O/c1-4-10(6-12)7-14-9(3)13-8(2)5-11(14)15/h5,10H,4,6-7H2,1-3H3
InChIKeyRXZNPSIVFAKUSR-UHFFFAOYSA-N
XLogP2.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)butyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[2-(bromomethyl)butyl]-2,6-dimethylpyrimidin-4-one (CID 64995492) is 3-[2-(bromomethyl)butyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(bromomethyl)butyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[2-(bromomethyl)butyl]-2,6-dimethylpyrimidin-4-one is CCC(CBr)Cn1c(C)nc(C)cc1=O.
What is the InChIKey of 3-[2-(bromomethyl)butyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is RXZNPSIVFAKUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O/c1-4-10(6-12)7-14-9(3)13-8(2)5-11(14)15/h5,10H,4,6-7H2,1-3H3.
What are the key properties of 3-[2-(bromomethyl)butyl]-2,6-dimethylpyrimidin-4-one?
3-[2-(bromomethyl)butyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 273.17 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)butyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 64995492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).