Geometry & MOs

Info

ID:	42721
PubChem CID:	8149912
Reduced:	OSN6C21H29 (1)
Stoich.:	ABC6D21E29 (1)
Weight, g/mol:	412.204531
ΔH_f, kcal/mol:	24.18
Dipole, Da:	5.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.817289
Charge, e:	0

Chem-info

IUPAC name:

6-methyl-5-[(2R)-2-methylbutyl]-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC[C@@H](C)CC1=C(SC2=C1C(=O)NC(=N2)C[NH+]3CCN(CC3)C4=NC=CC=N4)C

DOS

IR

Vibrations