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

C11H16Br2N2O — CID 66307861

IUPAC5-bromo-3-[2-(bromomethyl)-2-ethylbutyl]pyrimidin-4-one
SMILESCCC(CC)(CBr)Cn1cncc(Br)c1=O
InChIInChI=1S/C11H16Br2N2O/c1-3-11(4-2,6-12)7-15-8-14-5-9(13)10(15)16/h5,8H,3-4,6-7H2,1-2H3
InChIKeyRLRRJEGHRDIXON-UHFFFAOYSA-N
MW352.07 g/mol
LogP3.21
Rot. Bonds5

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

5-bromo-3-[2-(bromomethyl)-2-ethylbutyl]pyrimidin-4-one (PubChem CID 66307861) has the molecular formula C11H16Br2N2O and a molecular weight of 352.07 g/mol. Its IUPAC name is 5-bromo-3-[2-(bromomethyl)-2-ethylbutyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(bromomethyl)-2-ethylbutyl]pyrimidin-4-one
PubChem CID66307861
Molecular FormulaC11H16Br2N2O
Molecular Weight352.07 g/mol
Exact Mass349.96
IUPAC Name5-bromo-3-[2-(bromomethyl)-2-ethylbutyl]pyrimidin-4-one
SMILESCCC(CC)(CBr)Cn1cncc(Br)c1=O
InChIInChI=1S/C11H16Br2N2O/c1-3-11(4-2,6-12)7-15-8-14-5-9(13)10(15)16/h5,8H,3-4,6-7H2,1-2H3
InChIKeyRLRRJEGHRDIXON-UHFFFAOYSA-N
XLogP3.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.07
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-3-[(1-methylcyclopropyl)methyl]pyrimidin-4-one
CID 166981747
3-[2-(Bromomethyl)-2-ethylbutyl]pyrimidin-4-one
CID 64998459
3-[2-(Bromomethyl)-2-propylpentyl]pyrimidin-4-one
CID 65006177
3-[2-(Bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one
CID 65014854
5-Bromo-3-(5-bromopentyl)pyrimidin-4-one
CID 66307859
5-Bromo-3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one
CID 66307862
5-Bromo-3-[2-(bromomethyl)butyl]pyrimidin-4-one
CID 66308063
5-Bromo-3-(2-ethylhexyl)pyrimidin-4-one
CID 66308303
5-Bromo-3-[[1-(bromomethyl)cyclopentyl]methyl]pyrimidin-4-one
CID 66308481
5-Bromo-3-[[1-(bromomethyl)cyclobutyl]methyl]pyrimidin-4-one
CID 66308482
5-Bromo-3-(3,3-dimethylbutyl)pyrimidin-4-one
CID 66308510
5-Bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]pyrimidin-4-one
CID 66308690

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(bromomethyl)-2-ethylbutyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(bromomethyl)-2-ethylbutyl]pyrimidin-4-one (CID 66307861) is 5-bromo-3-[2-(bromomethyl)-2-ethylbutyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(bromomethyl)-2-ethylbutyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(bromomethyl)-2-ethylbutyl]pyrimidin-4-one is CCC(CC)(CBr)Cn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-[2-(bromomethyl)-2-ethylbutyl]pyrimidin-4-one?
The InChIKey is RLRRJEGHRDIXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Br2N2O/c1-3-11(4-2,6-12)7-15-8-14-5-9(13)10(15)16/h5,8H,3-4,6-7H2,1-2H3.
What are the key properties of 5-bromo-3-[2-(bromomethyl)-2-ethylbutyl]pyrimidin-4-one?
5-bromo-3-[2-(bromomethyl)-2-ethylbutyl]pyrimidin-4-one has a molecular weight of 352.07 g/mol, XLogP of 3.21, 5 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)-2-ethylbutyl]pyrimidin-4-one is sourced from PubChem (CID 66307861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).