Geometry & MOs

Info

ID:

429997

PubChem CID:

135170054

Reduced:

OSN10H66C116 (1)

Stoich.:

ABC10D66E116 (1)

Weight, g/mol:

346.190595

ΔHf, kcal/mol:

682.01

Dipole, Da:

10.28

IP(EA), eV:

 -8.04(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-N-[4-(methylamino)phenyl]-2-pyridin-4-yl-5,6,7,8-tetrahydroquinazoline-4,6-diamine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=NC3=CC=CC=C32)N4C5=CC=CC=C5C6=C4C7=C(C(=CC=C7)C8=CC9=C(C=C8)C1=C(N9C2=NC3=CC=CC=C3C(=N2)C2=CC=CC=C2)C2=CC=CC=C2C2=C1C1=CC=CC=C1S2)C1=C6C2=C(O1)C=C(C=C2)C1=CC=C(C=C1)C1=NC(=NC2=CC=CC=C21)N1C2=C(C=C(C=C2)C2=CC3=C(C=C2)N(C2=CC=CC=C23)C2=CC=CC=C2)C2=CC=CC=C21

DOS

IR

Vibrations