Geometry & MOs

Info

ID:

311334

PubChem CID:

126590519

Reduced:

ClSN6O8C46H63 (1)

Stoich.:

ABC6D8E46F63 (1)

Weight, g/mol:

519.260981

ΔHf, kcal/mol:

-292.28

Dipole, Da:

10.97

IP(EA), eV:

 -8.51(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[4-(2-amino-3-methylpenta-3,4-dienyl)phenyl]-6-[2-[2-[ethenyl-[(Z)-prop-1-enyl]amino]phenyl]-3,3,3-trifluoropropyl]pyrimidin-2-amine

Drug info:

PubChemData

Smile

CC[C@@H]1C[C@@]1(C(=O)O)NC(=O)C2C[C@H](CN2C[C@@H](CC(=O)OC3C[C@H]4C[C@H]4C3)C(C)(C)C)OC5=CC(=NC6=C5C=CC(=C6Cl)OCCN7CCOCC7)C8=CSC(=N8)NC(C)C

DOS

IR

Vibrations