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

C13H21BrN2O — CID 64998406

IUPAC3-[2-(bromomethyl)-2-ethylbutyl]-2,6-dimethylpyrimidin-4-one
SMILESCCC(CC)(CBr)Cn1c(C)nc(C)cc1=O
InChIInChI=1S/C13H21BrN2O/c1-5-13(6-2,8-14)9-16-11(4)15-10(3)7-12(16)17/h7H,5-6,8-9H2,1-4H3
InChIKeyNYSDFMOWHAWPIV-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.06
Rot. Bonds5

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

3-[2-(bromomethyl)-2-ethylbutyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 64998406) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-2-ethylbutyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(bromomethyl)-2-ethylbutyl]-2,6-dimethylpyrimidin-4-one
PubChem CID64998406
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name3-[2-(bromomethyl)-2-ethylbutyl]-2,6-dimethylpyrimidin-4-one
SMILESCCC(CC)(CBr)Cn1c(C)nc(C)cc1=O
InChIInChI=1S/C13H21BrN2O/c1-5-13(6-2,8-14)9-16-11(4)15-10(3)7-12(16)17/h7H,5-6,8-9H2,1-4H3
InChIKeyNYSDFMOWHAWPIV-UHFFFAOYSA-N
XLogP3.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(bromomethyl)-2-ethylbutyl]-2,6-dimethylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)-2-ethylbutyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[2-(bromomethyl)-2-ethylbutyl]-2,6-dimethylpyrimidin-4-one (CID 64998406) is 3-[2-(bromomethyl)-2-ethylbutyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(bromomethyl)-2-ethylbutyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[2-(bromomethyl)-2-ethylbutyl]-2,6-dimethylpyrimidin-4-one is CCC(CC)(CBr)Cn1c(C)nc(C)cc1=O.
What is the InChIKey of 3-[2-(bromomethyl)-2-ethylbutyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is NYSDFMOWHAWPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-5-13(6-2,8-14)9-16-11(4)15-10(3)7-12(16)17/h7H,5-6,8-9H2,1-4H3.
What are the key properties of 3-[2-(bromomethyl)-2-ethylbutyl]-2,6-dimethylpyrimidin-4-one?
3-[2-(bromomethyl)-2-ethylbutyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 301.23 g/mol, XLogP of 3.06, 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]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 64998406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).