Metabolite 3,5 benzene diol metabolite of R406
- Name
- 3,5 benzene diol metabolite of R406
- Description
- Not Available
- Structure
Structure for 3,5 benzene diol metabolite of R406
- Synonyms
- Not Available
- UNII
- B5MW0MGI3L
- CAS number
- Not Available
- Weight
- Average: 412.381
Monoisotopic: 412.129531214 - Chemical Formula
- C19H17FN6O4
- InChI Key
- INKHWNUEMSSPNY-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H17FN6O4/c1-19(2)17(29)25-16-13(30-19)3-4-14(24-16)23-15-12(20)8-21-18(26-15)22-9-5-10(27)7-11(28)6-9/h3-8,27-28H,1-2H3,(H3,21,22,23,24,25,26,29)
- IUPAC Name
- 6-({2-[(3,5-dihydroxyphenyl)amino]-5-fluoropyrimidin-4-yl}amino)-2,2-dimethyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
- SMILES
- CC1(C)OC2=C(NC1=O)N=C(NC1=NC(NC3=CC(O)=CC(O)=C3)=NC=C1F)C=C2
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 192.89552 predictedDeepCCS 1.0 (2019) [M+H]+ 195.25354 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.02464 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.205 mg/mL ALOGPS logP 3.32 ALOGPS logP 3.49 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 9.35 Chemaxon pKa (Strongest Basic) 2.66 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 141.52 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 106.58 m3·mol-1 Chemaxon Polarizability 39.16 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon