Metabolite m-hydroxybropirimine
- Name
- m-hydroxybropirimine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 282.097
Monoisotopic: 280.97999 - Chemical Formula
- C10H8BrN3O2
- InChI Key
- CUDNQOMFBZIEEA-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H8BrN3O2/c11-7-8(13-10(12)14-9(7)16)5-2-1-3-6(15)4-5/h1-4,15H,(H3,12,13,14,16)
- IUPAC Name
- 5-bromo-6-(3-hydroxyphenyl)-2-imino-1,2-dihydropyrimidin-4-ol
- SMILES
- OC1=CC(=CC=C1)C1=C(Br)C(O)=NC(=N)N1
- Reactions
- Bropirimine m-hydroxybropirimine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 149.99236 predictedDeepCCS 1.0 (2019) [M+H]+ 152.35036 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.4435 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 4881519
- ChEMBL
- CHEMBL59312
- ZINC
- ZINC000029551892
- Predicted Properties
Property Value Source Water Solubility 0.0958 mg/mL ALOGPS logP 1.58 ALOGPS logP -0.12 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) -0.54 Chemaxon pKa (Strongest Basic) 19.74 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 88.7 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 74.24 m3·mol-1 Chemaxon Polarizability 23.04 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon