A1JNC
- Molecular formula
- C21 H19 Cl N4 O3
- Molecular weight (g/mol)
- 410.86
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 1-(5-chloranyl-3-methyl-pyridin-2-yl)-5-oxidanyl-3-[(1~{S})-1-phenylethyl]-2~{H}-pyrido[2,1-f][1,2,4]triazine-4,6-dione
- SMILES
- Cc1cc(cnc1N2CN(C(=O)C3=C(C(=O)C=CN32)O)C(C)c4ccccc4)Cl
- Isomeric SMILES
- Cc1cc(cnc1N2CN(C(=O)C3=C(C(=O)C=CN32)O)[C@@H](C)c4ccccc4)Cl
- InChI
- InChI=1S/C21H19ClN4O3/c1-13-10-16(22)11-23-20(13)26-12-24(14(2)15-6-4-3-5-7-15)21(29)18-19(28)17(27)8-9-25(18)26/h3-11,14,28H,12H2,1-2H3/t14-/m0/s1
- InChIKey
- PABWYWJUARAIGO-AWEZNQCLSA-N
Chemical & physical properties
- HBA
- 6
- HBD
- 1
- TPSA (Ų)
- 78.67
- cLogP
- 3.35
- Chiral atoms
- 1
- Molar refractivity
- 110.12
- Rings
- 4
- Aromatic rings
- 3
- Fraction Csp³
- 0.19
- Formal charge
- 0
Calculated properties
QED0.716
NPScore-0.135276801
SAScore4.515489892