3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one

C11H17BrN2O — CID 65014854

IUPAC3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one
SMILESCC(C)(C)C(CBr)Cn1cnccc1=O
InChIInChI=1S/C11H17BrN2O/c1-11(2,3)9(6-12)7-14-8-13-5-4-10(14)15/h4-5,8-9H,6-7H2,1-3H3
InChIKeyRVKWIWIGIBFTHP-UHFFFAOYSA-N
MW273.17 g/mol
LogP2.30
Rot. Bonds3

About 3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one

3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one (PubChem CID 65014854) has the molecular formula C11H17BrN2O and a molecular weight of 273.17 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one
PubChem CID65014854
Molecular FormulaC11H17BrN2O
Molecular Weight273.17 g/mol
Exact Mass272.05
IUPAC Name3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one
SMILESCC(C)(C)C(CBr)Cn1cnccc1=O
InChIInChI=1S/C11H17BrN2O/c1-11(2,3)9(6-12)7-14-8-13-5-4-10(14)15/h4-5,8-9H,6-7H2,1-3H3
InChIKeyRVKWIWIGIBFTHP-UHFFFAOYSA-N
XLogP2.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.30
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)-3,3-dimethylbutyl]pyrimidin-4-one?
The IUPAC name of 3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one (CID 65014854) is 3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one?
The canonical SMILES for 3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one is CC(C)(C)C(CBr)Cn1cnccc1=O.
What is the InChIKey of 3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one?
The InChIKey is RVKWIWIGIBFTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O/c1-11(2,3)9(6-12)7-14-8-13-5-4-10(14)15/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one?
3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one has a molecular weight of 273.17 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one is sourced from PubChem (CID 65014854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).