Geometry & MOs

Info

ID:	331457
PubChem CID:	127248864
Reduced:	O3N6C23H26 (1)
Stoich.:	A3B6C23D26 (1)
Weight, g/mol:	449.222703
ΔH_f, kcal/mol:	-12.57
Dipole, Da:	2.45
IP(EA), eV:	-8.88(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]morpholin-4-yl]-4-pyridin-2-ylbutan-1-one

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C(=O)N2CCOC(C2)C3=NC(=NC=C3C4=CN=CN=C4)N(C)C)OC

DOS

IR

Vibrations