Geometry & MOs

Info

ID:	142512
PubChem CID:	53047679
Reduced:	ClFON5C23H23 (1)
Stoich.:	ABCD5E23F23 (1)
Weight, g/mol:	416.23246
ΔH_f, kcal/mol:	-20.14
Dipole, Da:	3.63
IP(EA), eV:	-8.4(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2,5-dimethylphenyl)-3-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC2=NC(=CC(=N2)N3CCN(CC3)C(=O)C4=C(C=C(C=C4)F)Cl)C

DOS

IR

Vibrations