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

Systemtic Name: 4-(3-heptylsulfanyl-5-methyl-1-phenyl-pyrazol-4-yl)-N-phenyl-pyrimidin-2-amine Openeye Name: 4-(3-heptylsulfanyl-5-methyl-1-phenyl-pyrazol-4-yl)-N-phenyl-pyrimidin-2-amine CAS Name: 4-[3-(heptylthio)-5-methyl-1-phenyl-4-pyrazolyl]-N-phenyl-2-pyrimidinamine IUPAC Name: 4-(3-heptylsulfanyl-5-methyl-1-phenylpyrazol-4-yl)-N-phenylpyrimidin-2-amine Traditional Name: [4-[3-(heptylthio)-5-methyl-1-phenyl-pyrazol-4-yl]pyrimidin-2-yl]-phenyl-amine Formula: C27H31N5S MolecularWeight: 457.63354

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCSC1=NN(C(=C1C2=NC(=NC=C2)NC3=CC=CC=C3)C)C4=CC=CC=C4

Isomeric SMILES

CCCCCCCSC1=NN(C(=C1C2=NC(=NC=C2)NC3=CC=CC=C3)C)C4=CC=CC=C4

InChI

InChI=1S/C27H31N5S/c1-3-4-5-6-13-20-33-26-25(21(2)32(31-26)23-16-11-8-12-17-23)24-18-19-28-27(30-24)29-22-14-9-7-10-15-22/h7-12,14-19H,3-6,13,20H2,1-2H3,(H,28,29,30)