Geometry & MOs

Info

ID:	331218
PubChem CID:	127248625
Reduced:	O2N6C21H24 (1)
Stoich.:	A2B6C21D24 (1)
Weight, g/mol:	423.146203
ΔH_f, kcal/mol:	23.2
Dipole, Da:	6.17
IP(EA), eV:	-9.35(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[5-(2-aminopyridin-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-chlorophenoxy)propan-1-one

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C(C)C)C(=O)N2CCC(C2)C3=NC=NC=C3C4=CC(=NC=C4)N

DOS

IR

Vibrations