Geometry & MOs

Info

ID:	181560
PubChem CID:	76760616
Reduced:	ON3C15H19 (2)
Stoich.:	AB3C15D19 (2)
Weight, g/mol:	478.224787
ΔH_f, kcal/mol:	-48.28
Dipole, Da:	9.02
IP(EA), eV:	-9.03(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2-chlorophenyl)methylamino]-4-[[4-(3-hydroxyazetidin-1-yl)-1-adamantyl]methylamino]pyrimidine-5-carbonitrile

Drug info:

PubChemData

Smile

C1CCC(CC1)NC2=NC=C(C(=N2)NCC34CC5CC(C3)C(C(C5)C4)NC(=O)OCC6=CC=CC=C6)C#N

DOS

IR

Vibrations