Geometry & MOs

Info

ID:	128284
PubChem CID:	51037660
Reduced:	OBr2N6H18C19 (1)
Stoich.:	AB2C6D18E19 (1)
Weight, g/mol:	390.160437
ΔH_f, kcal/mol:	74.56
Dipole, Da:	7.46
IP(EA), eV:	-8.76(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN(C)C/C=C/C(=O)NC1=NC=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)Br)Br

DOS

IR

Vibrations