Geometry & MOs

Info

ID:	14712
PubChem CID:	418681
Reduced:	BrClON5H19C20 (1)
Stoich.:	ABCD5E19F20 (1)
Weight, g/mol:	459.04615
ΔH_f, kcal/mol:	13.11
Dipole, Da:	1.56
IP(EA), eV:	-8.77(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-bromo-N-[4-[2-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]ethyl]phenyl]acetamide

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CCC2=C(C(=NC(=N2)N)N)C3=CC=C(C=C3)Cl)NC(=O)CBr

DOS

IR

Vibrations