Geometry & MOs

Info

ID:	162300
PubChem CID:	57394234
Reduced:	SN2O3C28H39 (1)
Stoich.:	AB2C3D28E39 (1)
Weight, g/mol:	411.187067
ΔH_f, kcal/mol:	-67.14
Dipole, Da:	3.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.751775
Charge, e:	0

Chem-info

IUPAC name:

4-N-[4-(difluoromethoxy)phenyl]-6-N-phenyl-2-piperidin-1-ylpyrimidine-4,6-diamine

Drug info:

PubChemData

Smile

C[C@](C1=CC=CS1)(C(=O)O[C@H]2C[N+]3(CCC2CC3)CCCOC4=CC=CC=C4)N5CCCCC5

DOS

IR

Vibrations