N-hexadecyl-6-(4-methylphenyl)sulfanyl-5-nitro-pyrimidin-4-amine

Systemtic Name: N-hexadecyl-6-(4-methylphenyl)sulfanyl-5-nitro-pyrimidin-4-amine Openeye Name: N-hexadecyl-5-nitro-6-(p-tolylsulfanyl)pyrimidin-4-amine CAS Name: N-hexadecyl-6-[(4-methylphenyl)thio]-5-nitro-4-pyrimidinamine IUPAC Name: N-hexadecyl-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine Traditional Name: cetyl-[5-nitro-6-(p-tolylthio)pyrimidin-4-yl]amine Formula: C27H42N4O2S MolecularWeight: 486.71298

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCNC1=C(C(=NC=N1)SC2=CC=C(C=C2)C)[N+](=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCNC1=C(C(=NC=N1)SC2=CC=C(C=C2)C)[N+](=O)[O-]

InChI

InChI=1S/C27H42N4O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28-26-25(31(32)33)27(30-22-29-26)34-24-19-17-23(2)18-20-24/h17-20,22H,3-16,21H2,1-2H3,(H,28,29,30)