SE9
- Molecular formula
- C20 H17 F3 N4 O4
- Molecular weight (g/mol)
- 434.37
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- (2P)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide
- SMILES
- COc1cc(ccn1)CCNC(=O)C2=C(C(=O)NC(=N2)c3cccc(c3)C(F)(F)F)O
- Isomeric SMILES
- COc1cc(ccn1)CCNC(=O)C2=C(C(=O)NC(=N2)c3cccc(c3)C(F)(F)F)O
- InChI
- InChI=1S/C20H17F3N4O4/c1-31-14-9-11(5-7-24-14)6-8-25-18(29)15-16(28)19(30)27-17(26-15)12-3-2-4-13(10-12)20(21,22)23/h2-5,7,9-10,28H,6,8H2,1H3,(H,25,29)(H,26,27,30)
- InChIKey
- CJUKCSPPUSTPJP-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-0.323282092
SAScore7.160093451