Geometry & MOs

Info

ID:	379243
PubChem CID:	134356898
Reduced:	ClN9O11C37H58 (1)
Stoich.:	AB9C11D37E58 (1)
Weight, g/mol:	256.099397
ΔH_f, kcal/mol:	-454.37
Dipole, Da:	3.63
IP(EA), eV:	-8.67(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4,6-dimethoxy-2-(4-sulfanylpiperazin-1-yl)pyrimidine

Drug info:

PubChemData

Smile

C1=CC=C2C(=CC=C(C2=C1)CCCCN=C(N)NC(=O)C3=C(N=C(C(=N3)Cl)N)N)CCNCCCN(C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O

DOS

IR

Vibrations