Geometry & MOs

Info

ID:	49892
PubChem CID:	11534167
Reduced:	ClO4N6H27C29 (1)
Stoich.:	AB4C6D27E29 (1)
Weight, g/mol:	522.275467
ΔH_f, kcal/mol:	-38.86
Dipole, Da:	5.57
IP(EA), eV:	-8.23(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-fluorophenyl)-4-[2-[(4-morpholin-4-ylcyclohexyl)amino]pyrimidin-4-yl]-1-(oxan-4-yl)imidazol-2-one

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)OCC4=CN=CC=C4)Cl)NC(=O)[C@@H]5CCCN5C(=O)C=C

DOS

IR

Vibrations