U3A
- Molecular formula
- C20 H17 F3 N4 O4
- Molecular weight (g/mol)
- 434.37
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 2
Names & identifiers
- IUPAC name
- 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide
- SMILES
- COc1cc(ccn1)CCNC(=O)C2=C(C(=O)N=C(N2)c3ccccc3C(F)(F)F)O
- Isomeric SMILES
- COc1cc(ccn1)CCNC(=O)C2=C(C(=O)N=C(N2)c3ccccc3C(F)(F)F)O
- InChI
- InChI=1S/C20H17F3N4O4/c1-31-14-10-11(6-8-24-14)7-9-25-18(29)15-16(28)19(30)27-17(26-15)12-4-2-3-5-13(12)20(21,22)23/h2-6,8,10,28H,7,9H2,1H3,(H,25,29)(H,26,27,30)
- InChIKey
- AUIOMZXCKKSZAA-UHFFFAOYSA-N
Chemical & physical properties
- HBA
- 6
- HBD
- 3
- TPSA (Ų)
- 117.2
- cLogP
- 2.54
- Chiral atoms
- 0
- Molar refractivity
- 103.79
- Rings
- 3
- Aromatic rings
- 3
- Fraction Csp³
- 0.2
- Formal charge
- 0
Calculated properties
QED0.549
NPScore-0.327581535
SAScore7.166479706