Geometry & MOs

Info

ID:	158722
PubChem CID:	56465219
Reduced:	O2F3N5C26H28 (1)
Stoich.:	A2B3C5D26E28 (1)
Weight, g/mol:	427.240582
ΔH_f, kcal/mol:	-140.04
Dipole, Da:	8.74
IP(EA), eV:	-8.3(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]propanamide

Drug info:

PubChemData

Smile

CC1=CC(=O)C(=NN1C2=CC=CC=C2C(F)(F)F)C(=O)NC(CN3CCN(CC3)C)C4=CC=CC=C4

DOS

IR

Vibrations