Geometry & MOs

Info

ID:	80031
PubChem CID:	49832298
Reduced:	ClON2H6C9 (2)
Stoich.:	ABC2D6E9 (2)
Weight, g/mol:	550.18042
ΔH_f, kcal/mol:	14.99
Dipole, Da:	6.27
IP(EA), eV:	-8.54(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-bromo-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-methyl-1H-benzimidazol-4-yl)pyrimidine-2,4-diamine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)NC2=C3NC(=CC(=O)N3NC2=O)C4=CC(=C(C=C4)Cl)Cl

DOS

IR

Vibrations