4-(5-methyl-3-octylsulfanyl-1-phenyl-pyrazol-4-yl)-N-phenyl-pyrimidin-2-amine

Systemtic Name: 4-(5-methyl-3-octylsulfanyl-1-phenyl-pyrazol-4-yl)-N-phenyl-pyrimidin-2-amine Openeye Name: 4-(5-methyl-3-octylsulfanyl-1-phenyl-pyrazol-4-yl)-N-phenyl-pyrimidin-2-amine CAS Name: 4-[5-methyl-3-(octylthio)-1-phenyl-4-pyrazolyl]-N-phenyl-2-pyrimidinamine IUPAC Name: 4-(5-methyl-3-octylsulfanyl-1-phenylpyrazol-4-yl)-N-phenylpyrimidin-2-amine Traditional Name: [4-[5-methyl-3-(octylthio)-1-phenyl-pyrazol-4-yl]pyrimidin-2-yl]-phenyl-amine Formula: C28H33N5S MolecularWeight: 471.66012

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCSC1=NN(C(=C1C2=NC(=NC=C2)NC3=CC=CC=C3)C)C4=CC=CC=C4

Isomeric SMILES

CCCCCCCCSC1=NN(C(=C1C2=NC(=NC=C2)NC3=CC=CC=C3)C)C4=CC=CC=C4

InChI

InChI=1S/C28H33N5S/c1-3-4-5-6-7-14-21-34-27-26(22(2)33(32-27)24-17-12-9-13-18-24)25-19-20-29-28(31-25)30-23-15-10-8-11-16-23/h8-13,15-20H,3-7,14,21H2,1-2H3,(H,29,30,31)