Geometry & MOs

Info

ID:	133305
PubChem CID:	51506342
Reduced:	BrON2H23C24 (1)
Stoich.:	ABC2D23E24 (1)
Weight, g/mol:	374.1617
ΔH_f, kcal/mol:	14.86
Dipole, Da:	3.99
IP(EA), eV:	-8.39(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

(4R)-4-(3-methoxyphenyl)-8-methyl-2-(4-methylanilino)-4H-pyrimido[1,2-a][1,3,5]triazin-6-olate

Drug info:

PubChemData

Smile

CC1(C[C@@H]2[C@@H]([C@@H](C3=C(N2)C=CC4=C3C=CC=N4)C5=CC=C(C=C5)Br)C(=O)C1)C

DOS

IR

Vibrations