chempirical

Methyl 4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinecarboxylate

C17H20FN3O4SCAS 289042-11-1381.42 g/mol

Open in Covalent MOL file
OOFNNSOON
Aryl halideEsterSulfonamide

Properties

Molecular formula
C17H20FN3O4S
Molar mass
381.42 g/mol
Exact mass
381.1159 Da
logP
2.59Crippen estimate
Polar surface area
89.5 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
5

Identifiers

CAS number
289042-11-1
SMILES
COC(=O)c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C
InChIKey
BYVHIGJQQZGFPU-UHFFFAOYSA-N
InChI
InChI=1S/C17H20FN3O4S/c1-10(2)14-13(16(22)25-4)15(11-6-8-12(18)9-7-11)20-17(19-14)21(3)26(5,23)24/h6-10H,1-5H3

Weigh it out

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

Names and synonyms

3 names
  • 5-Pyrimidinecarboxylic acid, 4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-, methyl ester
  • 4-(4-Fluorophenyl)-6-isopropyl-2-[(methanesulfonyl)methylamino]pyrimidine-5-carboxylic acid methyl ester
  • Methyl 4-(4-fluorophenyl)-6-isopropyl-2-[N-methyl-N-(methylsulfonyl)amino]pyrimidine-5-carboxylate

Work with Methyl 4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinecarboxylate

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-methylmethanesulfonamide147118-36-365 % similar N-[5-(Bromomethyl)-4-(4-fluorophenyl)-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide799842-07-265 % similar N-[4-(4-Fluorophenyl)-5-formyl-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide147118-37-464 % similar Rosuvastatin methyl ester147118-40-958 % similar (3S,5R)-Rosuvastatin1242184-42-454 % similar Rosuvastatin287714-41-454 % similar 1,1-Dimethylethyl (3R,5S,6E)-7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-6-heptenoate355806-00-750 % similar Rosuvastatin calcium147098-20-249 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook