Molecule ID: 657061

IUPAC Name: 5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]-1,3-diazinane-2,4,6-trione

Description: The molecule is a member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are replaced by 2-ethoxyethyl and 4-(4-fluorophenoxy)phenoxy groups. It is a potent and selective inhibitor of matrix MMP-13 (metalloproteinase-13, collagenase 3). It has a role as a matrix metalloproteinase inhibitor.

SMILES: CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(O)=NC(=O)N=C1O

SELFIES: [C][C][O][C][C][C][Branch2][Ring1][Branch2][O][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][=C][Ring2][Ring1][#Branch1][O]

InChI: InChI=1S/C20H19FN2O6/c1-2-27-12-11-20(17(24)22-19(26)23-18(20)25)29-16-9-7-15(8-10-16)28-14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3,(H2,22,23,24,25,26)

Molecular Properties:
- Polar Surface Area: 103.0 Ų
- LogP: 2.7