Geometry & MOs

Info

ID:	1895
PubChem CID:	5291
Reduced:	ON7C29H31 (1)
Stoich.:	AB7C29D31 (1)
Weight, g/mol:	493.259009
ΔH_f, kcal/mol:	83.47
Dipole, Da:	6.57
IP(EA), eV:	-8.49(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5

DOS

IR

Vibrations