Geometry & MOs

Info

ID:	182521
PubChem CID:	76900617
Reduced:	BrO2N6C18H21 (1)
Stoich.:	AB2C6D18E21 (1)
Weight, g/mol:	616.238036
ΔH_f, kcal/mol:	1.29
Dipole, Da:	2.8
IP(EA), eV:	-8.75(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]-6-methylpyrimidin-5-yl]-N-tert-butylpyridine-3-sulfonamide

Drug info:

PubChemData

Smile

C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C(=CN3)Br)C(=O)C(C#N)C(=O)C

DOS

IR

Vibrations