Geometry & MOs

Info

ID:	446290
PubChem CID:	135273830
Reduced:	IN3O3C13H16 (1)
Stoich.:	AB3C3D13E16 (1)
Weight, g/mol:	478.305624
ΔH_f, kcal/mol:	-48.8
Dipole, Da:	5.81
IP(EA), eV:	-9.12(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-methanimidoyl-4-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4,5-dihydropyrimidin-6-amine

Drug info:

PubChemData

Smile

COC1=NC(=CC(=N1)I)N2CC3CC(C2)C3C(=O)OC

DOS

IR

Vibrations