Geometry & MOs

Info

ID:	167538
PubChem CID:	74844508
Reduced:	ON4C26H31 (1)
Stoich.:	AB4C26D31 (1)
Weight, g/mol:	414.241962
ΔH_f, kcal/mol:	69.56
Dipole, Da:	17.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.971685
Charge, e:	0

Chem-info

IUPAC name:

5-(3-methoxyphenyl)-4-[1-(2-methylbut-2-enyl)piperidin-4-yl]-2-pyridin-4-ylpyrimidine

Drug info:

PubChemData

Smile

CC=C(C)C[NH+]1CCC(CC1)C2=NC(=NC=C2C3=CC(=CC=C3)OC)C4=CC=NC=C4

DOS

IR

Vibrations