Geometry & MOs

Info

ID:	10892
PubChem CID:	108720
Reduced:	ClSN5C12H20 (1)
Stoich.:	ABC5D12E20 (1)
Weight, g/mol:	301.112795
ΔH_f, kcal/mol:	30.88
Dipole, Da:	4.24
IP(EA), eV:	-8.31(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-N-ethyl-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine

Drug info:

PubChemData

Smile

CCNC1=NC(=C(C(=N1)Cl)SC)N2CCN(CC2)C

DOS

IR

Vibrations