Geometry & MOs

Info

ID:	331285
PubChem CID:	127248692
Reduced:	O3N4C26H30 (1)
Stoich.:	A3B4C26D30 (1)
Weight, g/mol:	446.243024
ΔH_f, kcal/mol:	-36.92
Dipole, Da:	4.55
IP(EA), eV:	-8.68(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one

Drug info:

PubChemData

Smile

CN(C)C1=NC=C(C(=N1)C2CCN(C2)C(=O)C3=CC=C(C=C3)COC)C4=CC=C(C=C4)OC

DOS

IR

Vibrations