Geometry & MOs

Info

ID:	83514
PubChem CID:	49857684
Reduced:	FON3C9H9 (2)
Stoich.:	ABC3D9E9 (2)
Weight, g/mol:	356.121944
ΔH_f, kcal/mol:	-56.53
Dipole, Da:	2.07
IP(EA), eV:	-9.18(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-methylsulfanylpyrimidin-2-amine

Drug info:

PubChemData

Smile

COC1=NC=C(C(=N1)NCC2=CC=C(C=C2)CNC3=NC(=NC=C3F)OC)F

DOS

IR

Vibrations