2-bromo-1-(2-methylpyrimidin-4-yl)ethanone

C7H7BrN2O — CID 130867076

IUPAC2-bromo-1-(2-methylpyrimidin-4-yl)ethanone
SMILESCc1nccc(C(=O)CBr)n1
InChIInChI=1S/C7H7BrN2O/c1-5-9-3-2-6(10-5)7(11)4-8/h2-3H,4H2,1H3
InChIKeyVZIDDMGSSCPQRT-UHFFFAOYSA-N
MW215.05 g/mol
LogP1.36
Rot. Bonds2

About 2-bromo-1-(2-methylpyrimidin-4-yl)ethanone

2-bromo-1-(2-methylpyrimidin-4-yl)ethanone (PubChem CID 130867076) has the molecular formula C7H7BrN2O and a molecular weight of 215.05 g/mol. Its IUPAC name is 2-bromo-1-(2-methylpyrimidin-4-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2-methylpyrimidin-4-yl)ethanone
PubChem CID130867076
Molecular FormulaC7H7BrN2O
Molecular Weight215.05 g/mol
Exact Mass213.97
IUPAC Name2-bromo-1-(2-methylpyrimidin-4-yl)ethanone
SMILESCc1nccc(C(=O)CBr)n1
InChIInChI=1S/C7H7BrN2O/c1-5-9-3-2-6(10-5)7(11)4-8/h2-3H,4H2,1H3
InChIKeyVZIDDMGSSCPQRT-UHFFFAOYSA-N
XLogP1.36
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.05
LogP ≤ 51.36
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

1-(2-methylpyrimidin-4-yl)butan-1-one
CID 23333315
1-(2-methylpyrimidin-4-yl)pent-4-yn-1-one
CID 115529727
2-bromo-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone
CID 90100058
2-(5-bromo-2-pyridinyl)-1-(2-methylpyrimidin-4-yl)ethanone
CID 104799331
2-cyclohexyl-1-(2-methylpyrimidin-4-yl)ethanone
CID 115529765
2,2-dimethyl-1-(2-methylpyrimidin-4-yl)propan-1-one
CID 115529797
2-methyl-1-(2-methylpyrimidin-4-yl)propan-1-one
CID 23333319
2-(1-methylimidazol-2-yl)-1-(2-methylpyrimidin-4-yl)ethanone
CID 115529672
2-(3,4-difluorophenyl)-1-(2-methylpyrimidin-4-yl)ethanone
CID 82920507
tert-butyl N-[4-(2-bromoacetyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 163250241
2-(3-ethyl-1-methylpyrazol-5-yl)-1-(2-methylpyrimidin-4-yl)ethanone
CID 113329351
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methylpyrimidin-4-yl)ethanone
CID 115529670

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-methylpyrimidin-4-yl)ethanone?
The IUPAC name of 2-bromo-1-(2-methylpyrimidin-4-yl)ethanone (CID 130867076) is 2-bromo-1-(2-methylpyrimidin-4-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(2-methylpyrimidin-4-yl)ethanone?
The canonical SMILES for 2-bromo-1-(2-methylpyrimidin-4-yl)ethanone is Cc1nccc(C(=O)CBr)n1.
What is the InChIKey of 2-bromo-1-(2-methylpyrimidin-4-yl)ethanone?
The InChIKey is VZIDDMGSSCPQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O/c1-5-9-3-2-6(10-5)7(11)4-8/h2-3H,4H2,1H3.
What are the key properties of 2-bromo-1-(2-methylpyrimidin-4-yl)ethanone?
2-bromo-1-(2-methylpyrimidin-4-yl)ethanone has a molecular weight of 215.05 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-methylpyrimidin-4-yl)ethanone is sourced from PubChem (CID 130867076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).