Geometry & MOs

Info

ID:	81834
PubChem CID:	49855232
Reduced:	F2N3O3H13C17 (1)
Stoich.:	A2B3C3D13E17 (1)
Weight, g/mol:	427.212058
ΔH_f, kcal/mol:	-138.44
Dipole, Da:	6.12
IP(EA), eV:	-9.7(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine

Drug info:

PubChemData

Smile

CC(C1=C2C(=CC=C1)N(C(=O)C(O2)(F)F)CC3=CC(=CN=C3)C#N)O

DOS

IR

Vibrations