1-(Pyrimidin-2-yl)ethan-1-one

C6H6N2OCAS 53342-27-1122.13 g/mol

Open in Covalent MOL file
ONN
Ketone

Properties

Molecular formula
C6H6N2O
Molar mass
122.13 g/mol
Exact mass
122.0480 Da
logP
0.68Crippen estimate
Polar surface area
42.9 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
53342-27-1
SMILES
CC(=O)C1=NC=CC=N1
InChIKey
SPZUXKZZYDALEY-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O/c1-5(9)6-7-3-2-4-8-6/h2-4H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • Ethanone,1-(2-pyrimidinyl)-

Work with 1-(Pyrimidin-2-yl)ethan-1-one

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Acetylpyridine1122-62-954 % similar 1-(5-Bromopyrimidin-2-yl)ethanone1189169-37-654 % similar Methyl 2-pyrimidinecarboxylate34253-03-748 % similar Pyrimidine-2-carboxylic acid31519-62-748 % similar 3-Acetyl-2-chloropyridine55676-21-647 % similar 1-(2-Aminopyridin-3-yl)ethan-1-one65326-33-247 % similar 2-Acetyl-3-fluoropyridine87674-20-247 % similar 2-Acetyl-3-methylpyrazine23787-80-643 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(Pyrimidin-5-yl)ethan-1-one10325-70-9 1-(Pyridazin-3-yl)ethan-1-one1122-63-0 Nicotinaldoxime1193-92-6 2-(Ethoxymethylene)propanedinitrile123-06-8 2-Pyridinecarboxamide1452-77-3 Isonicotinamide1453-82-3 Acetylpyrazine22047-25-2 4-Aminonicotinaldehyde42373-30-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook