Geometry & MOs

Info

ID:

17633

PubChem CID:

509048

Reduced:

ClO2F3N7H23C26 (1)

Stoich.:

AB2C3D7E23F26 (1)

Weight, g/mol:

557.155385

ΔHf, kcal/mol:

-94.46

Dipole, Da:

5.1

IP(EA), eV:

 -8.93(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C1=C(NC(=N[C@H]1C2=C(C=C(C=C2)F)Cl)C3=C(C=C(C=N3)F)F)CN4CCN(CC4)C5=NC=CC=N5

DOS

IR

Vibrations