Pyriminobac-Methyl
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Basic Info
| Common Name | Pyriminobac-Methyl(F06025) |
| 2D Structure | |
| FRCD ID | F06025 |
| CAS Number | 136191-64-5 |
| PubChem CID | 9604652 |
| Formula | C17H19N3O6 |
| IUPAC Name | methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-[(E)-N-methoxy-C-methylcarbonimidoyl]benzoate |
| InChI Key | USSIUIGPBLPCDF-KEBDBYFISA-N |
| InChI | InChI=1S/C17H19N3O6/c1-10(20-25-5)11-7-6-8-12(15(11)16(21)24-4)26-17-18-13(22-2)9-14(19-17)23-3/h6-9H,1-5H3/b20-10+ |
| Canonical SMILES | CC(=NOC)C1=C(C(=CC=C1)OC2=NC(=CC(=N2)OC)OC)C(=O)OC |
| Isomeric SMILES | C/C(=N\OC)/C1=C(C(=CC=C1)OC2=NC(=CC(=N2)OC)OC)C(=O)OC |
| Synonyms |
Pyriminobac-methyl
Pyriminobac-methyl [ISO:BSI]
E-Pyriminobac-methyl
147411-69-6
Pyriminobac-methyl [ISO]
Prosper
UNII-WJ3768O35Z
(E)-PYRIMINOBAC-METHYL
WJ3768O35Z
136191-64-5
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diarylethers |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Diaryl ether - Benzoate ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 361.354 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 8 |
| Complexity | 477 |
| Monoisotopic Mass | 361.127 |
| Exact Mass | 361.127 |
| XLogP | 2.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9405 |
| Human Intestinal Absorption | HIA+ | 0.9906 |
| Caco-2 Permeability | Caco2+ | 0.5000 |
| P-glycoprotein Substrate | Non-substrate | 0.7483 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6880 |
| Non-inhibitor | 0.9544 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8299 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7494 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7320 |
| CYP450 2D6 Substrate | Non-substrate | 0.8110 |
| CYP450 3A4 Substrate | Substrate | 0.5616 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6929 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5371 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9484 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7043 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8999 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6282 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9786 |
| Non-inhibitor | 0.9309 | |
| AMES Toxicity | Non AMES toxic | 0.5533 |
| Carcinogens | Non-carcinogens | 0.7925 |
| Fish Toxicity | Low FHMT | 0.5915 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8701 |
| Honey Bee Toxicity | Low HBT | 0.5787 |
| Biodegradation | Not ready biodegradable | 0.7409 |
| Acute Oral Toxicity | III | 0.5104 |
| Carcinogenicity (Three-class) | Non-required | 0.5467 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8922 | LogS |
| Caco-2 Permeability | 1.4330 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6536 | LD50, mol/kg |
| Fish Toxicity | 1.1662 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5643 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Rice(Brown Rice) | Japan | 0.1ppm | |||
| Rice | Korea | 0.05ppm |