Geometry & MOs

Info

ID:	126579
PubChem CID:	50968527
Reduced:	N3O3C20H27 (1)
Stoich.:	A3B3C20D27 (1)
Weight, g/mol:	378.157102
ΔH_f, kcal/mol:	-85.24
Dipole, Da:	4.77
IP(EA), eV:	-8.99(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-diamine

Drug info:

PubChemData

Smile

CCN1C(=C(C(=N1)C)CN(CCOC)C(=O)C2=CC=CC3=C2OCC3)C

DOS

IR

Vibrations