Geometry & MOs

Info

ID:	181556
PubChem CID:	76760612
Reduced:	O2N6C31H40 (1)
Stoich.:	A2B6C31D40 (1)
Weight, g/mol:	418.24811
ΔH_f, kcal/mol:	-37.76
Dipole, Da:	5.4
IP(EA), eV:	-9.08(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4-amino-1-adamantyl)methylamino]-2-[[2-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonitrile

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NC1C2CC3CC1CC(C3)(C2)CNC4=NC(=NC=C4C#N)NCC5=CC=CC=C5C6CC6

DOS

IR

Vibrations