Geometry & MOs

Info

ID:	81475
PubChem CID:	49854768
Reduced:	FSN5O6C21H24 (1)
Stoich.:	ABC5D6E21F24 (1)
Weight, g/mol:	493.04194
ΔH_f, kcal/mol:	-180.99
Dipole, Da:	5.71
IP(EA), eV:	-7.76(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[[5-bromo-2-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)NC2=NC(=NC=C2F)NC3=CC(=C(C=C3OC)OC)OC)NS(=O)(=O)C

DOS

IR

Vibrations