5-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-4-ethyl-2-methyl-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine

Systemtic Name: 5-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-4-ethyl-2-methyl-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine Openeye Name: 5-[(2-chloro-6-fluoro-phenyl)methyl]-4-ethyl-2-methyl-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine CAS Name: 5-[(2-chloro-6-fluorophenyl)methyl]-4-ethyl-2-methyl-6-(4-propylsulfonyl-1-piperazinyl)pyrimidine IUPAC Name: 5-[(2-chloro-6-fluorophenyl)methyl]-4-ethyl-2-methyl-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine Traditional Name: 5-(2-chloro-6-fluoro-benzyl)-4-ethyl-2-methyl-6-(4-propylsulfonylpiperazino)pyrimidine Formula: C21H28ClFN4O2S MolecularWeight: 454.989023

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Descriptors Computed from Structure

Canonical SMILES:

CCCS(=O)(=O)N1CCN(CC1)C2=NC(=NC(=C2CC3=C(C=CC=C3Cl)F)CC)C

Isomeric SMILES

CCCS(=O)(=O)N1CCN(CC1)C2=NC(=NC(=C2CC3=C(C=CC=C3Cl)F)CC)C

InChI

InChI=1S/C21H28ClFN4O2S/c1-4-13-30(28,29)27-11-9-26(10-12-27)21-17(20(5-2)24-15(3)25-21)14-16-18(22)7-6-8-19(16)23/h6-8H,4-5,9-14H2,1-3H3