1-(Pyrimidin-2-yl)ethan-1-one
Product Specifications
- CAS
- 53342-27-1
- Molecular Formula
- C6H6N2O
- Appearance
- off-white solid
- Synonym(s)
- Ethanone,1-(2-pyrimidinyl)-；1-(2-Pyrimidinyl)ethanone；1-(pyrimidin-2-yl)ethanone；1-(Pyrimidin-2-yl)ethan-1-one; Methyl 2-pyrimidyl ketone
- Shipping
- ambient temperature
- Storage
- 2-8°C
- SMILES
- CC(=O)C1=NC=CC=N1
- InChI
- InChI=1S/C6H6N2O/c1-5(9)6-7-3-2-4-8-6/h2-4H,1H3
Product Information
CAS 53342-27-1 maps to PubChem CID 11607909, titled 1-(Pyrimidin-2-yl)ethan-1-one. Its molecular formula is C6H6N2O. PubChem supplies SMILES CC(=O)C1=NC=CC=N1 and InChIKey SPZUXKZZYDALEY-UHFFFAOYSA-N. “2-Acetylpyrimidine,” the wording on the current URL, appears as an official synonym and therefore denotes the same standardized graph.
A six-membered aromatic pyrimidine ring contributes four carbons and two nitrogens. At ring position 2, it is bonded directly to the carbonyl carbon of an ethanone group; the terminal methyl supplies the sixth carbon. The single oxygen belongs to that carbonyl, completing C6H6N2O. PubChem’s structure contains one component, no counterion, and no encoded stereochemistry. The acetyl synonym describes the same ring-to-carbonyl connection as the preferred ethan-1-one name. That explicit position is decisive: moving the substituent to another pyrimidine carbon would change the connectivity while preserving many of the same words and elemental counts.
When contacting Rlavie about this record, identify it with CAS 53342-27-1 or CID 11607909 and retain the pyrimidin-2-yl locant. Add the requested quantity, contact coordinates, and request-specific information relevant to the identity check. If the inquiry is structure-led, attach a MOL, SDF, or other structure file and reference InChIKey SPZUXKZZYDALEY-UHFFFAOYSA-N. Comparing the file with SMILES CC(=O)C1=NC=CC=N1 distinguishes this 2-substituted pyrimidine from related acetyl heterocycles before the message is associated with the catalog entry.