2-bromo-1-(3-methylimidazo[1,2-a]pyrimidin-2-yl)ethanone

C9H8BrN3O — CID 155423157

IUPAC2-bromo-1-(3-methylimidazo[1,2-a]pyrimidin-2-yl)ethanone
SMILESCc1c(C(=O)CBr)nc2ncccn12
InChIInChI=1S/C9H8BrN3O/c1-6-8(7(14)5-10)12-9-11-3-2-4-13(6)9/h2-4H,5H2,1H3
InChIKeyLKDLOZWLTKQNPI-UHFFFAOYSA-N
MW254.09 g/mol
LogP1.62
Rot. Bonds2

About 2-bromo-1-(3-methylimidazo[1,2-a]pyrimidin-2-yl)ethanone

2-bromo-1-(3-methylimidazo[1,2-a]pyrimidin-2-yl)ethanone (PubChem CID 155423157) has the molecular formula C9H8BrN3O and a molecular weight of 254.09 g/mol. Its IUPAC name is 2-bromo-1-(3-methylimidazo[1,2-a]pyrimidin-2-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3-methylimidazo[1,2-a]pyrimidin-2-yl)ethanone
PubChem CID155423157
Molecular FormulaC9H8BrN3O
Molecular Weight254.09 g/mol
Exact Mass252.99
IUPAC Name2-bromo-1-(3-methylimidazo[1,2-a]pyrimidin-2-yl)ethanone
SMILESCc1c(C(=O)CBr)nc2ncccn12
InChIInChI=1S/C9H8BrN3O/c1-6-8(7(14)5-10)12-9-11-3-2-4-13(6)9/h2-4H,5H2,1H3
InChIKeyLKDLOZWLTKQNPI-UHFFFAOYSA-N
XLogP1.62
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.09
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-bromo-1-(3-methylimidazo[1,2-a]pyrimidin-2-yl)ethanone?
The IUPAC name of 2-bromo-1-(3-methylimidazo[1,2-a]pyrimidin-2-yl)ethanone (CID 155423157) is 2-bromo-1-(3-methylimidazo[1,2-a]pyrimidin-2-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(3-methylimidazo[1,2-a]pyrimidin-2-yl)ethanone?
The canonical SMILES for 2-bromo-1-(3-methylimidazo[1,2-a]pyrimidin-2-yl)ethanone is Cc1c(C(=O)CBr)nc2ncccn12.
What is the InChIKey of 2-bromo-1-(3-methylimidazo[1,2-a]pyrimidin-2-yl)ethanone?
The InChIKey is LKDLOZWLTKQNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O/c1-6-8(7(14)5-10)12-9-11-3-2-4-13(6)9/h2-4H,5H2,1H3.
What are the key properties of 2-bromo-1-(3-methylimidazo[1,2-a]pyrimidin-2-yl)ethanone?
2-bromo-1-(3-methylimidazo[1,2-a]pyrimidin-2-yl)ethanone has a molecular weight of 254.09 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-methylimidazo[1,2-a]pyrimidin-2-yl)ethanone is sourced from PubChem (CID 155423157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).