2-Ethoxy-5-fluorouracil

C₆H₇FN₂O₂CAS 56177-80-1158.13 g/mol

Open in Covalent MOL file

Aryl halide Ether

Properties

Molecular formula: C₆H₇FN₂O₂
Molar mass: 158.13 g/mol
Exact mass: 158.0492 Da
Melting point: 182–183 °C
logP: 0.31Crippen estimate
Polar surface area: 55.0 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H412 Harmful to aquatic life with long lasting effects25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P273, P301+P317, P330, P501

Identifiers

CAS number

56177-80-1

SMILES

CCOC1=NC=C(C(=O)N1)F

InChIKey

XREDGJFKPWBNRQ-UHFFFAOYSA-N

InChI

InChI=1S/C6H7FN2O2/c1-2-11-6-8-3-4(7)5(10)9-6/h3H,2H2,1H3,(H,8,9,10)

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.48 (d, J(H,F) = 20.0 Hz, 1H), 5.90 (br s, 1H), 3.45 (q, J = 7.0 Hz, 2H), 1.19 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 164.8 (d, J(C,F) = 20.0 Hz), 162.0, 121.0 (d, J(C,F) = 20.0 Hz), 114.4 (d, J(C,F) = 250.0 Hz), 55.8, 16.9.

[M + H]+

[M + H]+ Calcd for C6H8FN2O2 159.0564

[M + Na]+

[M + Na]+ Calcd for C6H7FN2NaO2 181.0384

[M − H]−

[M − H]− Calcd for C6H6FN2O2 157.0419

Elemental analysis

Anal. Calcd for C6H7FN2O2: C, 45.57; H, 4.46; N, 17.72.

Weigh it out

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

Names and synonyms

7 names

2-Ethoxy-5-fluoro-4(3H)-pyrimidinone
4(3H)-Pyrimidinone, 2-ethoxy-5-fluoro-
4(1H)-Pyrimidinone, 2-ethoxy-5-fluoro-
2-Ethoxy-5-fluoropyrimidin-4-ol
2-Ethoxy-5-fluoro-3,4-dihydropyrimidin-4-one
2-Ethoxy-5-fluoro-1H-pyrimidin-6-one
2-Ethoxy-5-fluoro-1,4-dihydropyrimidin-4-one

Work with 2-Ethoxy-5-fluorouracil

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

5-Fluoro-2-methoxy-4(3H)-pyrimidinone1480-96-264 % similar 2-Chloro-5-fluoropyrimidin-4-ol155-12-447 % similar 5-Fluoro-4(3H)-pyrimidinone671-35-236 % similar 1-Ethoxy-2-fluorobenzene451-80-935 % similar Ethyl 4-hydroxy-2-methylpyrimidine-5-carboxylate53135-24-335 % similar Ethyl 4-hydroxy-2-(trifluoromethyl)pyrimidine-5-carboxylate343-67-935 % similar Ethyl 2-amino-1,4-dihydro-4-oxopyrimidine-5-carboxylate15400-53-034 % similar Flucytosine2022-85-733 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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