chempirical

2-Pyrimidinecarboxaldehyde

C5H4N2OCAS 27427-92-5108.10 g/mol

Open in Covalent MOL file
NNO
Aldehyde

Properties

Molecular formula
C5H4N2O
Molar mass
108.10 g/mol
Exact mass
108.0324 Da
logP
0.29Crippen 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
27427-92-5
SMILES
C1=CN=C(N=C1)C=O
InChIKey
CCOXWRVWKFVFDG-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N2O/c8-4-5-6-2-1-3-7-5/h1-4H

Weigh it out

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

Names and synonyms

1 names
  • Pyrimidine-2-carbaldehyde

Work with 2-Pyrimidinecarboxaldehyde

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

Pyridine-2-carbaldehyde1121-60-448 % similar 3-Bromo-2-pyridinecarboxaldehyde405174-97-243 % similar 6-Quinolinecarbaldehyde4113-04-642 % similar 2-Bromonicotinaldehyde128071-75-041 % similar 3-Hydroxy-2-pyridinecarboxaldehyde1849-55-441 % similar 3-Fluoro-2-pyridinecarboxaldehyde31224-43-841 % similar 2-Chloro-3-pyridinecarboxaldehyde36404-88-341 % similar 2-Fluoro-3-pyridinecarboxaldehyde36404-90-741 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Pyrimidine-5-carboxaldehyde10070-92-5 Pyrimidine-4-carboxaldehyde2435-50-9 Pyridazine-4-carbaldehyde50901-42-3 Pyrazine-2-carbaldehyde5780-66-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook