Geometry & MOs

Info

ID:	233155
PubChem CID:	87692652
Reduced:	NBr2O5H21C29 (1)
Stoich.:	AB2C5D21E29 (1)
Weight, g/mol:	442.211724
ΔH_f, kcal/mol:	45.69
Dipole, Da:	5.51
IP(EA), eV:	-9.36(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2,4-diaminopyrimidin-5-yl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxy-2H-quinazolin-2-ol

Drug info:

PubChemData

Smile

CC1C(C(=CC2=CC=C(O2)Br)C(=O)C(=CC3=CC=C(O3)Br)C1(C4=CC=CC=C4)[N+](=O)[O-])C5=CC=CC=C5

DOS

IR

Vibrations