Geometry & MOs

Info

ID:

182530

PubChem CID:

76901185

Reduced:

O2N8H30C31 (1)

Stoich.:

A2B8C30D31 (1)

Weight, g/mol:

546.249172

ΔHf, kcal/mol:

49.84

Dipole, Da:

3.06

IP(EA), eV:

 -8.9(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-pyridin-3-ylprop-2-enamide

Drug info:

PubChemData

Smile

CCC(C1=NC2=CC=CC(=C2C(=O)N1C3=CC=CC=C3)C)NC4=NC(=NC(=C4/C=C/C(=O)NC5=CC=CC=N5)C)N

DOS

IR

Vibrations