4(3H)-Pyrimidinone

C4H4N2OCAS 51953-17-496.09 g/mol

Open in Covalent MOL file
HONN
Phenol

Properties

Molecular formula
C4H4N2O
Molar mass
96.09 g/mol
Exact mass
96.0324 Da
Melting point
164 °C
logP
0.18Crippen estimate
Polar surface area
46.0 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
0

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
51953-17-4
SMILES
Oc1ccncn1
InChIKey
DNCYBUMDUBHIJZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)

Weigh it out

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

Work with 4(3H)-Pyrimidinone

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

4-Hydroxypyrimidine4562-27-0 4-Pyrimidinol51953-18-5

Similar compounds

2-Pyridone142-08-546 % similar 2-Pyridone72762-00-646 % similar 4,6-Dihydroxypyrimidine1193-24-445 % similar (Pyrimidin-4-yl)methanol33581-98-544 % similar 4-Bromopyrimidine31462-56-344 % similar 4-Methylpyrimidine3438-46-844 % similar Uracil66-22-842 % similar 2-(Methylthio)-4(3H)-pyrimidinone5751-20-241 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Imidazole-2-carboxaldehyde10111-08-7 Pyrimidin-5-ol26456-59-7 Imidazole-4-carboxaldehyde3034-50-2 1H-Pyrazole-4-carbaldehyde35344-95-7 1H-Pyrazole-3-carbaldehyde3920-50-1 3(2H)-Pyridazinone504-30-3

Elsewhere

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