R1D
- Molecular formula
- C21 H18 F3 N3 O5
- Molecular weight (g/mol)
- 449.38
- 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]-1,6-dihydropyrimidine-4-carboxamide
- SMILES
- COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)NC(=N2)c3ccccc3C(F)(F)F)O
- Isomeric SMILES
- COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)NC(=N2)c3ccccc3C(F)(F)F)O
- InChI
- InChI=1S/C21H18F3N3O5/c1-32-15-10-11(6-7-14(15)28)8-9-25-19(30)16-17(29)20(31)27-18(26-16)12-4-2-3-5-13(12)21(22,23)24/h2-7,10,28-29H,8-9H2,1H3,(H,25,30)(H,26,27,31)
- InChIKey
- ZKWBUWGFQUVQAP-UHFFFAOYSA-N
Chemical & physical properties
- HBA
- 6
- HBD
- 4
- TPSA (Ų)
- 124.54
- cLogP
- 2.85
- Chiral atoms
- 0
- Molar refractivity
- 107.66
- Rings
- 3
- Aromatic rings
- 3
- Fraction Csp³
- 0.19
- Formal charge
- 0
Calculated properties
QED0.459
NPScore-0.216371954
SAScore7.300029008