3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one

C9H13BrN2O — CID 64995495

IUPAC3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one
SMILESCC(C)(CBr)Cn1cnccc1=O
InChIInChI=1S/C9H13BrN2O/c1-9(2,5-10)6-12-7-11-4-3-8(12)13/h3-4,7H,5-6H2,1-2H3
InChIKeyTWSUNDOFEBWGLE-UHFFFAOYSA-N
MW245.12 g/mol
LogP1.66
Rot. Bonds3

About 3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one

3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one (PubChem CID 64995495) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one
PubChem CID64995495
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one
SMILESCC(C)(CBr)Cn1cnccc1=O
InChIInChI=1S/C9H13BrN2O/c1-9(2,5-10)6-12-7-11-4-3-8(12)13/h3-4,7H,5-6H2,1-2H3
InChIKeyTWSUNDOFEBWGLE-UHFFFAOYSA-N
XLogP1.66
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 51.66
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)pyrimidin-4-one?
The IUPAC name of 3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one (CID 64995495) is 3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one.
What is the SMILES notation for 3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one?
The canonical SMILES for 3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one is CC(C)(CBr)Cn1cnccc1=O.
What is the InChIKey of 3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one?
The InChIKey is TWSUNDOFEBWGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-9(2,5-10)6-12-7-11-4-3-8(12)13/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one?
3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one has a molecular weight of 245.12 g/mol, XLogP of 1.66, 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)pyrimidin-4-one is sourced from PubChem (CID 64995495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).