Geometry & MOs

Info

ID:	168118
PubChem CID:	74925755
Reduced:	O3N4H15C18 (1)
Stoich.:	A3B4C15D18 (1)
Weight, g/mol:	351.133139
ΔH_f, kcal/mol:	-60.64
Dipole, Da:	0.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.211227
Charge, e:	0

Chem-info

IUPAC name:

1-benzyl-5-pyridin-2-yl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione

Drug info:

PubChemData

Smile

CN1C2=[NH+]C(=O)NC(=C2C(=O)N(C1=O)C)C3=CC=CC4=CC=CC=C43

DOS

IR

Vibrations