Geometry & MOs

Info

ID:

317929

PubChem CID:

126647791

Reduced:

O3N4H16C18 (1)

Stoich.:

A3B4C16D18 (1)

Weight, g/mol:

543.318255

ΔHf, kcal/mol:

-66.91

Dipole, Da:

10.89

IP(EA), eV:

 -9.24(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-1-N-(methylideneamino)-1-N-(morpholin-2-ylmethyl)-2-N-[4-[4-[5-[(1R)-1-phenylethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]prop-1-ene-1,2-diamine

Drug info:

PubChemData

Smile

CC1=CNC(=O)C2=C1NC(=C(C2C3=C(C=C(C=C3)C#N)O)C(=O)N)C

DOS

IR

Vibrations