Geometry & MOs

Info

ID:	79899
PubChem CID:	49831128
Reduced:	FSO2Cl3N5H25C35 (1)
Stoich.:	ABC2D3E5F25G35 (1)
Weight, g/mol:	397.165108
ΔH_f, kcal/mol:	77.29
Dipole, Da:	10.94
IP(EA), eV:	-8.6(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-amino-6-[[(1S)-1-(6-methyl-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C(=S)N=CN3)C4=CC=C(C=C4)F)Cl.C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C(=S)N=CN3)C4=CC=C(C=C4)F)Cl.C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):