Geometry & MOs

Info

ID:	173987
PubChem CID:	75709163
Reduced:	ON5C24H28 (1)
Stoich.:	AB5C24D28 (1)
Weight, g/mol:	403.237211
ΔH_f, kcal/mol:	77.8
Dipole, Da:	4.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.135074
Charge, e:	0

Chem-info

IUPAC name:

2-(2,3-dimethylanilino)-8-methylidene-4-(4-propan-2-ylphenyl)-4,6,7,9-tetrahydropyrimido[1,2-a][1,3,5]triazin-6-ol

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)NC2=NC(N3C(CC(=C)NC3=N2)[O-])C4=CC=C(C=C4)C(C)C)C

DOS

IR

Vibrations