Geometry & MOs

Info

ID:	17605
PubChem CID:	507116
Reduced:	ON5H21C22 (1)
Stoich.:	AB5C21D22 (1)
Weight, g/mol:	371.17461
ΔH_f, kcal/mol:	78.34
Dipole, Da:	11.99
IP(EA), eV:	-8.89(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(4-methylphenyl)-4-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=C(C(=O)N=C(N2)N3CCN(CC3)C4=CC=CC=C4)C#N

DOS

IR

Vibrations