Geometry & MOs

Info

ID:	80428
PubChem CID:	49834408
Reduced:	SN2O2H18C20 (1)
Stoich.:	AB2C2D18E20 (1)
Weight, g/mol:	506.15421
ΔH_f, kcal/mol:	-7.87
Dipole, Da:	8.12
IP(EA), eV:	-8.78(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(2-methyl-1H-benzimidazol-4-yl)pyrimidine-2,4-diamine

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(NC(=S)N=C1C2=CC=CC=C2)C3=CC=C(C=C3)C

DOS

IR

Vibrations