Geometry & MOs

Info

ID:	128282
PubChem CID:	51037646
Reduced:	OF4N5H15C20 (1)
Stoich.:	AB4C5D15E20 (1)
Weight, g/mol:	460.0414
ΔH_f, kcal/mol:	-97.13
Dipole, Da:	4.06
IP(EA), eV:	-9.62(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide

Drug info:

PubChemData

Smile

C1=CC(=CC=C1[C@H](CNC2=NC=NC(=C2)C3=CC4=C(C=C3)C(=NO4)C(F)(F)F)N)F

DOS

IR

Vibrations