Geometry & MOs

Info

ID:	142510
PubChem CID:	53047297
Reduced:	NS2O5H21C22 (1)
Stoich.:	AB2C5D21E22 (1)
Weight, g/mol:	415.237211
ΔH_f, kcal/mol:	-131.03
Dipole, Da:	10.12
IP(EA), eV:	-8.53(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2,5-dimethylphenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)C2CC(=O)NC3=C2SC=C3S(=O)(=O)C4=CC=CC=C4)OC

DOS

IR

Vibrations