Geometry & MOs

Info

ID:	14906
PubChem CID:	423975
Reduced:	OCl3N5H16C19 (1)
Stoich.:	AB3C5D16E19 (1)
Weight, g/mol:	435.042043
ΔH_f, kcal/mol:	18.78
Dipole, Da:	5.48
IP(EA), eV:	-8.76(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-chloro-1-[4-[[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]methylamino]phenyl]ethanone

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(=O)CCl)NCC2=C(C(=NC(=N2)N)N)C3=CC(=C(C=C3)Cl)Cl

DOS

IR

Vibrations