Geometry & MOs

Info

ID:	125965
PubChem CID:	50946043
Reduced:	O2N6C25H30 (1)
Stoich.:	A2B6C25D30 (1)
Weight, g/mol:	375.172896
ΔH_f, kcal/mol:	-14.19
Dipole, Da:	3.31
IP(EA), eV:	-8.35(-0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(4-benzylsulfonylpiperazin-1-yl)-N-ethyl-2-methylpyrimidin-4-amine

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC2=NC(=CC(=N2)N3CCN(CC3)C(=O)NC4=C(C=C(C=C4)OC)C)C

DOS

IR

Vibrations