chempirical

N-[4-(4-Fluorophenyl)-5-formyl-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide

C16H18FN3O3SCAS 147118-37-4351.40 g/mol

Open in Covalent MOL file
NNSOONFO
AldehydeAryl halideSulfonamide

Properties

Molecular formula
C16H18FN3O3S
Molar mass
351.40 g/mol
Exact mass
351.1053 Da
Melting point
147–148 °C
logP
2.61Crippen estimate
Polar surface area
80.2 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
5

Identifiers

CAS number
147118-37-4
SMILES
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=O
InChIKey
WOCOTUDOVSLFOB-UHFFFAOYSA-N
InChI
InChI=1S/C16H18FN3O3S/c1-10(2)14-13(9-21)15(11-5-7-12(17)8-6-11)19-16(18-14)20(3)24(4,22)23/h5-10H,1-4H3

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Names and synonyms

4 names
  • Methanesulfonamide, N-[4-(4-fluorophenyl)-5-formyl-6-(1-methylethyl)-2-pyrimidinyl]-N-methyl-
  • 4-(4-Fluorophenyl)-6-isopropyl-2-(N-methyl-N-methylsulfonylamino)-5-pyrimidinecarboxaldehyde
  • N-[4-(4-Fluorophenyl)-5-formyl-6-isopropylpyrimidin-2-yl]-N-methylmethanesulfonamide
  • 4-(4-Fluorophenyl)-5-formyl-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidine

Work with N-[4-(4-Fluorophenyl)-5-formyl-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide

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

N-[4-(4-Fluorophenyl)-5-(hydroxymethyl)-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide147118-36-368 % similar N-[5-(Bromomethyl)-4-(4-fluorophenyl)-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide799842-07-268 % similar Methyl 4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinecarboxylate289042-11-164 % similar (3S,5R)-Rosuvastatin1242184-42-458 % similar Rosuvastatin287714-41-458 % similar Rosuvastatin methyl ester147118-40-956 % similar Rosuvastatin calcium147098-20-255 % similar 1,1-Dimethylethyl (4R,6S)-6-[(1E)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetate289042-12-254 % similar

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

Elsewhere

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