Metabolite M2
- Name
- M2
- Description
- Not Available
- Structure
Structure for M2
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 466.51
Monoisotopic: 466.131090998 - Chemical Formula
- C23H22N4O5S
- InChI Key
- BZAHDUBNNCUWBQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H22N4O5S/c1-30-16-6-8-18(9-7-16)32-21-13-20(25-14-26-21)24-10-11-31-17-4-2-15(3-5-17)12-19-22(28)27-23(29)33-19/h2-9,13-14,19H,10-12H2,1H3,(H,24,25,26)(H,27,28,29)
- IUPAC Name
- 5-{[4-(2-{[6-(4-methoxyphenoxy)pyrimidin-4-yl]amino}ethoxy)phenyl]methyl}-1,3-thiazolidine-2,4-dione
- SMILES
- COC1=CC=C(OC2=NC=NC(NCCOC3=CC=C(CC4SC(=O)NC4=O)C=C3)=C2)C=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 208.70415 predictedDeepCCS 1.0 (2019) [M+H]+ 211.06215 predictedDeepCCS 1.0 (2019) [M+Na]+ 217.62503 predictedDeepCCS 1.0 (2019) - External Links
- Wikipedia
- M2
- Predicted Properties
Property Value Source Water Solubility 0.00565 mg/mL ALOGPS logP 3.37 ALOGPS logP 3.67 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 7.61 Chemaxon pKa (Strongest Basic) 4.09 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 111.67 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 125.39 m3·mol-1 Chemaxon Polarizability 47.66 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 Yes Chemaxon