Geometry & MOs

Info

ID:	6479
PubChem CID:	68725
Reduced:	ClSN5C13H22 (1)
Stoich.:	ABC5D13E22 (1)
Weight, g/mol:	315.128445
ΔH_f, kcal/mol:	22.2
Dipole, Da:	4.21
IP(EA), eV:	-8.29(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propan-2-ylpyrimidin-2-amine

Drug info:

PubChemData

Smile

CC(C)NC1=NC(=C(C(=N1)Cl)SC)N2CCN(CC2)C

DOS

IR

Vibrations