Geometry & MOs

Info

ID:	299341
PubChem CID:	117682696
Reduced:	O12C43H61 (2)
Stoich.:	A12B43C61 (2)
Weight, g/mol:	324.206245
ΔH_f, kcal/mol:	-983.68
Dipole, Da:	6.21
IP(EA), eV:	-8.58(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(6-cyclohexyl-2-pyrrolidin-1-ylpyrimidin-4-yl)pyrimidin-2-amine

Drug info:

Smile

CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\COC(=O)C2C(C(C(C(O2)OC3C(OC(C(C3O)O)OC4C(C(C(OC4C(=O)OC/C=C(\C)/C=C/C=C(/C)\C=C\C5=C(CCCC5(C)C)C)OC6C(C(C(OC6C(=O)OC/C=C(\C)/C=C/C=C(/C)\C=C\C7=C(CCCC7(C)C)C)OC)O)O)O)O)C=O)O)O)OC)\C)/C

DOS

IR

Vibrations