Geometry & MOs

Info

ID:	43576
PubChem CID:	10321489
Reduced:	SN3O6C21H27 (1)
Stoich.:	AB3C6D21E27 (1)
Weight, g/mol:	449.152161
ΔH_f, kcal/mol:	-230.05
Dipole, Da:	6.59
IP(EA), eV:	-9.49(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-methyl-6-(2-nitrophenyl)sulfanyl-2-phenylpyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

CC(C)CCN1[C@H](C(=O)C(C1=O)C2=NS(=O)(=O)C3=CC=CC=C3N2)CCCC(=O)OC

DOS

IR

Vibrations