Geometry & MOs

Info

ID:	331214
PubChem CID:	127248621
Reduced:	SO3N5C20H21 (1)
Stoich.:	AB3C5D20E21 (1)
Weight, g/mol:	403.200825
ΔH_f, kcal/mol:	-24.62
Dipole, Da:	5.1
IP(EA), eV:	-9.03(-0.82)
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-methoxyphenyl)propan-1-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)S(=O)(=O)N2CCC(C2)C3=NC=NC=C3C4=CC(=NC=C4)N

DOS

IR

Vibrations