chempirical

N-[5-(Bromomethyl)-4-(4-fluorophenyl)-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide

C16H19BrFN3O2SCAS 799842-07-2416.31 g/mol

Open in Covalent MOL file
NNSOONFBr
Alkyl halideAryl halideSulfonamide

Properties

Molecular formula
C16H19BrFN3O2S
Molar mass
416.31 g/mol
Exact mass
415.0365 Da
logP
3.70Crippen estimate
Polar surface area
63.2 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
5

Identifiers

CAS number
799842-07-2
SMILES
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CBr
InChIKey
PHEVHIWIKJRWDB-UHFFFAOYSA-N
InChI
InChI=1S/C16H19BrFN3O2S/c1-10(2)14-13(9-17)15(11-5-7-12(18)8-6-11)20-16(19-14)21(3)24(4,22)23/h5-8,10H,9H2,1-4H3

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Names and synonyms

4 names
  • Methanesulfonamide, N-[5-(bromomethyl)-4-(4-fluorophenyl)-6-(1-methylethyl)-2-pyrimidinyl]-N-methyl-
  • N-[5-Bromomethyl-4-(4-fluorophenyl)-6-isopropylpyrimidin-2-yl]-N-methylmethanesulfonamide
  • 5-(Bromomethyl)-4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidine
  • N-(4-(4-Fluorophenyl)-5-(bromomethyl)-6-isopropyl-pyrimidin-2-yl)-N-methyl-methanesulfonamide

Work with N-[5-(Bromomethyl)-4-(4-fluorophenyl)-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-methylmethanesulfonamide147118-36-378 % similar N-[4-(4-Fluorophenyl)-5-formyl-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide147118-37-468 % similar Methyl 4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinecarboxylate289042-11-165 % similar (3S,5R)-Rosuvastatin1242184-42-453 % similar Rosuvastatin287714-41-453 % similar Rosuvastatin methyl ester147118-40-953 % similar Rosuvastatin calcium147098-20-250 % similar 1,1-Dimethylethyl (3R,5S,6E)-7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-6-heptenoate355806-00-749 % similar

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

Elsewhere

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