Ethyl 2-oxo-6-(trifluoromethyl)-1,2-dihydropyrimidine-5-carboxylate

C₈H₇F₃N₂O₃CAS 154934-97-1236.15 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₈H₇F₃N₂O₃
Molar mass: 236.15 g/mol
Exact mass: 236.0409 Da
logP: 0.97Crippen estimate
Polar surface area: 72.1 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

154934-97-1

SMILES

CCOC(=O)C1=C(NC(=O)N=C1)C(F)(F)F

InChIKey

NDYMZBLTCALOTK-UHFFFAOYSA-N

InChI

InChI=1S/C8H7F3N2O3/c1-2-16-6(14)4-3-12-7(15)13-5(4)8(9,10)11/h3H,2H2,1H3,(H,12,13,15)

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Names and synonyms

1 names

5-Ethoxycarbonyl-4-(trifluoromethyl)pyrimidin-2(1H)-one

Work with Ethyl 2-oxo-6-(trifluoromethyl)-1,2-dihydropyrimidine-5-carboxylate

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

Ethyl 3-(trifluoromethyl)pyrazole-4-carboxylate155377-19-864 % similar Ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate187035-79-654 % similar Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate720-01-453 % similar Ethyl 2-(trifluoromethyl)pyrimidine-5-carboxylate304693-64-951 % similar Ethyl 4-hydroxy-2-methylpyrimidine-5-carboxylate53135-24-351 % similar Ethyl 2-(Trifluoromethyl)nicotinate208517-35-550 % similar Ethyl 2-(trifluoromethyl)thiazole-5-carboxylate131748-96-448 % similar Ethyl 6-(trifluoromethyl)-3-pyridinecarboxylate597532-36-048 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 4-hydroxy-2-(trifluoromethyl)pyrimidine-5-carboxylate343-67-9

Elsewhere

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