U0I
- Molecular formula
- C22 H20 F3 N3 O5
- Molecular weight (g/mol)
- 463.41
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide
- SMILES
- COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)O
- Isomeric SMILES
- COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)O
- InChI
- InChI=1S/C22H20F3N3O5/c1-33-16-10-12(6-7-15(16)29)8-9-26-20(31)18-19(30)21(32)28-17(27-18)11-13-4-2-3-5-14(13)22(23,24)25/h2-7,10,29-30H,8-9,11H2,1H3,(H,26,31)(H,27,28,32)
- InChIKey
- QUQYRTNVRWIOMG-UHFFFAOYSA-N
Chemical & physical properties
- HBA
- 6
- HBD
- 4
- TPSA (Ų)
- 124.54
- cLogP
- 2.77
- Chiral atoms
- 0
- Molar refractivity
- 111.47
- Rings
- 3
- Aromatic rings
- 3
- Fraction Csp³
- 0.23
- Formal charge
- 0
Calculated properties
QED0.427
NPScore-0.231603484
SAScore7.514127973