Geometry & MOs

Info

ID:	441788
PubChem CID:	135244655
Reduced:	ClO3C6H9 (1)
Stoich.:	AB3C6D9 (1)
Weight, g/mol:	416.207307
ΔH_f, kcal/mol:	-72.54
Dipole, Da:	3.1
IP(EA), eV:	-10.71(0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,4-diamino-6-[1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-8-methyl-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

Drug info:

PubChemData

Smile

CCOC1C(O1)C2C(O2)Cl

DOS

IR

Vibrations