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

C11H16Br2N2O — CID 66308690

IUPAC5-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one
SMILESCC(C)(C)C(CBr)Cn1cncc(Br)c1=O
InChIInChI=1S/C11H16Br2N2O/c1-11(2,3)8(4-12)6-15-7-14-5-9(13)10(15)16/h5,7-8H,4,6H2,1-3H3
InChIKeyPXAIXINHXAFZTG-UHFFFAOYSA-N
MW352.07 g/mol
LogP3.06
Rot. Bonds3

About 5-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one

5-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one (PubChem CID 66308690) has the molecular formula C11H16Br2N2O and a molecular weight of 352.07 g/mol. Its IUPAC name is 5-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one
PubChem CID66308690
Molecular FormulaC11H16Br2N2O
Molecular Weight352.07 g/mol
Exact Mass349.96
IUPAC Name5-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one
SMILESCC(C)(C)C(CBr)Cn1cncc(Br)c1=O
InChIInChI=1S/C11H16Br2N2O/c1-11(2,3)8(4-12)6-15-7-14-5-9(13)10(15)16/h5,7-8H,4,6H2,1-3H3
InChIKeyPXAIXINHXAFZTG-UHFFFAOYSA-N
XLogP3.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.07
LogP ≤ 53.06
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 5-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one (CID 66308690) is 5-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one is CC(C)(C)C(CBr)Cn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one?
The InChIKey is PXAIXINHXAFZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Br2N2O/c1-11(2,3)8(4-12)6-15-7-14-5-9(13)10(15)16/h5,7-8H,4,6H2,1-3H3.
What are the key properties of 5-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one?
5-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one has a molecular weight of 352.07 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one is sourced from PubChem (CID 66308690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).