Geometry & MOs

Info

ID:	80032
PubChem CID:	49832318
Reduced:	BrON8C26H31 (1)
Stoich.:	ABC8D26E31 (1)
Weight, g/mol:	506.230935
ΔH_f, kcal/mol:	64.2
Dipole, Da:	5.67
IP(EA), eV:	-7.73(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-chloro-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

CC1=NC2=C(N1)C=CC=C2NC3=NC(=NC=C3Br)NC4=C(C=C(C=C4)N5CCC(CC5)N(C)C)OC

DOS

IR

Vibrations