Geometry & MOs

Info

ID:

233081

PubChem CID:

87692392

Reduced:

SF3O3N5H20C24 (1)

Stoich.:

AB3C3D5E20F24 (1)

Weight, g/mol:

1605.649832

ΔHf, kcal/mol:

-136.72

Dipole, Da:

5.38

IP(EA), eV:

 -9.19(-1.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide

Drug info:

PubChemData

Smile

C1CN=C2C(N=C(N2C1)N)(C3=CC(=CC=C3)OS(=O)(=O)C(F)(F)F)C4=CC=CC(=C4)C5=CN=CC=C5

DOS

IR

Vibrations