Geometry & MOs

Info

ID:	217993
PubChem CID:	85088706
Reduced:	OS2N4H18C22 (1)
Stoich.:	AB2C4D18E22 (1)
Weight, g/mol:	418.284495
ΔH_f, kcal/mol:	105.94
Dipole, Da:	1.12
IP(EA), eV:	-8.53(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2,2-dimethylpropyl-[[4-[3-(4-methylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile

Drug info:

PubChemData

Smile

C1C(=NN(C12N(C(=O)CS2)C3=NC=CS3)C4=CC=CC=C4)C=CC5=CC=CC=C5

DOS

IR

Vibrations