Geometry & MOs

Info

ID:

181553

PubChem CID:

76760609

Reduced:

F3O3N6C36H47 (1)

Stoich.:

A3B3C6D36E47 (1)

Weight, g/mol:

492.284889

ΔHf, kcal/mol:

-273.14

Dipole, Da:

5.46

IP(EA), eV:

 -8.87(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[4-(2,3-dihydroxypropylamino)-1-adamantyl]methylamino]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carbonitrile

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)CC1CCC(CC1)NC2C3CC4CC2CC(C4)(C3)CNC5=NC(=NC=C5C#N)NCC6=CC=CC=C6OC(F)(F)F

DOS

IR

Vibrations