Geometry & MOs

Info

ID:	83513
PubChem CID:	49857683
Reduced:	ON3C9H10 (2)
Stoich.:	AB3C9D10 (2)
Weight, g/mol:	388.14593
ΔH_f, kcal/mol:	23.01
Dipole, Da:	3.09
IP(EA), eV:	-9.2(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-fluoro-N-[[4-[[(5-fluoro-2-methoxypyrimidin-4-yl)amino]methyl]phenyl]methyl]-2-methoxypyrimidin-4-amine

Drug info:

PubChemData

Smile

COC1=NC=CC(=N1)NCC2=CC=C(C=C2)CNC3=NC(=NC=C3)OC

DOS

IR

Vibrations