Geometry & MOs

Info

ID:	180562
PubChem CID:	76654216
Reduced:	OF4N6C25H26 (1)
Stoich.:	AB4C6D25E26 (1)
Weight, g/mol:	507.179456
ΔH_f, kcal/mol:	-129.95
Dipole, Da:	5.32
IP(EA), eV:	-8.39(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-(cyclopropylmethyl)pyridin-3-yl]-5-fluoro-N-[[5-[3-(trifluoromethyl)anilino]pyridin-2-yl]methylideneamino]pyrimidin-2-amine

Drug info:

PubChemData

Smile

CCC1COCCN1C2=NC(=NC=C2F)NN=CC3=C(C=C(C=C3)NC4=CC=CC(=C4)C(F)(F)F)C

DOS

IR

Vibrations