3-(3-bromo-2,2-dimethylpropyl)-6-methylpyrimidin-4-one

C10H15BrN2O — CID 64995485

IUPAC3-(3-bromo-2,2-dimethylpropyl)-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(C)(C)CBr)cn1
InChIInChI=1S/C10H15BrN2O/c1-8-4-9(14)13(7-12-8)6-10(2,3)5-11/h4,7H,5-6H2,1-3H3
InChIKeyJSKAAZQQEJUWHA-UHFFFAOYSA-N
MW259.15 g/mol
LogP1.97
Rot. Bonds3

About 3-(3-bromo-2,2-dimethylpropyl)-6-methylpyrimidin-4-one

3-(3-bromo-2,2-dimethylpropyl)-6-methylpyrimidin-4-one (PubChem CID 64995485) has the molecular formula C10H15BrN2O and a molecular weight of 259.15 g/mol. Its IUPAC name is 3-(3-bromo-2,2-dimethylpropyl)-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(3-bromo-2,2-dimethylpropyl)-6-methylpyrimidin-4-one
PubChem CID64995485
Molecular FormulaC10H15BrN2O
Molecular Weight259.15 g/mol
Exact Mass258.04
IUPAC Name3-(3-bromo-2,2-dimethylpropyl)-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(C)(C)CBr)cn1
InChIInChI=1S/C10H15BrN2O/c1-8-4-9(14)13(7-12-8)6-10(2,3)5-11/h4,7H,5-6H2,1-3H3
InChIKeyJSKAAZQQEJUWHA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,2-dimethylpropyl)-6-methylpyrimidin-4-one?
The IUPAC name of 3-(3-bromo-2,2-dimethylpropyl)-6-methylpyrimidin-4-one (CID 64995485) is 3-(3-bromo-2,2-dimethylpropyl)-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(3-bromo-2,2-dimethylpropyl)-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(3-bromo-2,2-dimethylpropyl)-6-methylpyrimidin-4-one is Cc1cc(=O)n(CC(C)(C)CBr)cn1.
What is the InChIKey of 3-(3-bromo-2,2-dimethylpropyl)-6-methylpyrimidin-4-one?
The InChIKey is JSKAAZQQEJUWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O/c1-8-4-9(14)13(7-12-8)6-10(2,3)5-11/h4,7H,5-6H2,1-3H3.
What are the key properties of 3-(3-bromo-2,2-dimethylpropyl)-6-methylpyrimidin-4-one?
3-(3-bromo-2,2-dimethylpropyl)-6-methylpyrimidin-4-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 3-(3-bromo-2,2-dimethylpropyl)-6-methylpyrimidin-4-one is sourced from PubChem (CID 64995485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).