3-((R)-2-Amino-2-phenylethyl)-5-(2-fluoro-3-methoxyphenyl)-1-(2-fluoro-6-trifluoromethylbenzyl)-6-methyl-1H-pyrimidine-2,4-dione

C₂₈H₂₄F₅N₃O₃CAS 830346-50-4545.51 g/mol

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Alkyl halide Aryl halide Ether Primary amine

Properties

Molecular formula: C₂₈H₂₄F₅N₃O₃
Molar mass: 545.51 g/mol
Exact mass: 545.1738 Da
logP: 5.04Crippen estimate
Polar surface area: 79.3 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 7
Stereocentres: Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

830346-50-4

SMILES

CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)C[C@@H](C3=CC=CC=C3)N)C4=C(C(=CC=C4)OC)F

InChIKey

AEOBYHAZFRJFPZ-QFIPXVFZSA-N

InChI

InChI=1S/C28H24F5N3O3/c1-16-24(18-10-6-13-23(39-2)25(18)30)26(37)36(15-22(34)17-8-4-3-5-9-17)27(38)35(16)14-19-20(28(31,32)33)11-7-12-21(19)29/h3-13,22H,14-15,34H2,1-2H3/t22-/m0/s1

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Names and synonyms

1 names

3-[(2R)-2-Amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-2,4(1H,3H)-pyrimidinedione

Work with 3-((R)-2-Amino-2-phenylethyl)-5-(2-fluoro-3-methoxyphenyl)-1-(2-fluoro-6-trifluoromethylbenzyl)-6-methyl-1H-pyrimidine-2,4-dione

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

Elagolix834153-87-669 % similar Elagolix sodium832720-36-267 % similar 5-(2-Fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-2,4(1H,3H)-pyrimidinedione1150560-59-061 % similar 1-[2-Fluoro-6-(trifluoromethyl)benzyl]-5-iodo-6-methylpyrimidine-2,4(1H,3H)-dione1150560-54-538 % similar 5-Bromo-1-(2-fluoro-6-trifluoromethyl-benzyl)-6-methyl-1H-pyrimidine-2,4-dione830346-48-038 % similar 1-[[2-Fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione830346-47-937 % similar

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

Elsewhere

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