Geometry & MOs

Info

ID:	166717
PubChem CID:	74724581
Reduced:	SO5N6C21H25 (1)
Stoich.:	AB5C6D21E25 (1)
Weight, g/mol:	361.19026
ΔH_f, kcal/mol:	-60.56
Dipole, Da:	9.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.019026
Charge, e:	0

Chem-info

IUPAC name:

2-(benzylamino)-8-methyl-4-(4-methylphenyl)-1,4,7,8-tetrahydropyrimido[1,2-a][1,3,5]triazin-6-one

Drug info:

PubChemData

Smile

CCN1C(=O)C(N(C1=S)CCNC2=[NH+]C=C(C=C2)[N+](=O)[O-])CC(=O)NC3=CC=C(C=C3)OC

DOS

IR

Vibrations