Geometry & MOs

Info

ID:	333386
PubChem CID:	127251938
Reduced:	SO2N5C21H29 (1)
Stoich.:	AB2C5D21E29 (1)
Weight, g/mol:	443.199111
ΔH_f, kcal/mol:	-37.89
Dipole, Da:	2.98
IP(EA), eV:	-8.83(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)S(=O)(=O)N2CCC(C2)C3=NC4=C(CCN(C4)C)C(=N3)NC)C

DOS

IR

Vibrations