Geometry & MOs

Info

ID:	181550
PubChem CID:	76760606
Reduced:	ClO2N7C30H38 (1)
Stoich.:	AB2C7D30E38 (1)
Weight, g/mol:	515.211979
ΔH_f, kcal/mol:	-40.49
Dipole, Da:	2.45
IP(EA), eV:	-9.33(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-N-[(4-amino-1-adamantyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

Drug info:

PubChemData

Smile

C1CN(CCC1O)C(=O)CNC2C3CC4CC2CC(C4)(C3)CNC5=NC(=NC=C5C#N)NCC6=CC=CC=C6Cl

DOS

IR

Vibrations