1-(3-bromo-2,2-dimethylpropyl)-4-methylpyrimidin-2-one

C10H15BrN2O — CID 130485215

IUPAC1-(3-bromo-2,2-dimethylpropyl)-4-methylpyrimidin-2-one
SMILESCc1ccn(CC(C)(C)CBr)c(=O)n1
InChIInChI=1S/C10H15BrN2O/c1-8-4-5-13(9(14)12-8)7-10(2,3)6-11/h4-5H,6-7H2,1-3H3
InChIKeyBJSOWWLUQNUWAF-UHFFFAOYSA-N
MW259.15 g/mol
LogP1.97
Rot. Bonds3

About 1-(3-bromo-2,2-dimethylpropyl)-4-methylpyrimidin-2-one

1-(3-bromo-2,2-dimethylpropyl)-4-methylpyrimidin-2-one (PubChem CID 130485215) has the molecular formula C10H15BrN2O and a molecular weight of 259.15 g/mol. Its IUPAC name is 1-(3-bromo-2,2-dimethylpropyl)-4-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-(3-bromo-2,2-dimethylpropyl)-4-methylpyrimidin-2-one
PubChem CID130485215
Molecular FormulaC10H15BrN2O
Molecular Weight259.15 g/mol
Exact Mass258.04
IUPAC Name1-(3-bromo-2,2-dimethylpropyl)-4-methylpyrimidin-2-one
SMILESCc1ccn(CC(C)(C)CBr)c(=O)n1
InChIInChI=1S/C10H15BrN2O/c1-8-4-5-13(9(14)12-8)7-10(2,3)6-11/h4-5H,6-7H2,1-3H3
InChIKeyBJSOWWLUQNUWAF-UHFFFAOYSA-N
XLogP1.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.15
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-2,2-dimethylpropyl)-4-methylpyrimidin-2-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 1-(3-bromo-2,2-dimethylpropyl)-4-methylpyrimidin-2-one?
The IUPAC name of 1-(3-bromo-2,2-dimethylpropyl)-4-methylpyrimidin-2-one (CID 130485215) is 1-(3-bromo-2,2-dimethylpropyl)-4-methylpyrimidin-2-one.
What is the SMILES notation for 1-(3-bromo-2,2-dimethylpropyl)-4-methylpyrimidin-2-one?
The canonical SMILES for 1-(3-bromo-2,2-dimethylpropyl)-4-methylpyrimidin-2-one is Cc1ccn(CC(C)(C)CBr)c(=O)n1.
What is the InChIKey of 1-(3-bromo-2,2-dimethylpropyl)-4-methylpyrimidin-2-one?
The InChIKey is BJSOWWLUQNUWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O/c1-8-4-5-13(9(14)12-8)7-10(2,3)6-11/h4-5H,6-7H2,1-3H3.
What are the key properties of 1-(3-bromo-2,2-dimethylpropyl)-4-methylpyrimidin-2-one?
1-(3-bromo-2,2-dimethylpropyl)-4-methylpyrimidin-2-one has a molecular weight of 259.15 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,2-dimethylpropyl)-4-methylpyrimidin-2-one is sourced from PubChem (CID 130485215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).