Pyrimidifen
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Basic Info
| Common Name | Pyrimidifen(F05703) |
| 2D Structure | |
| FRCD ID | F05703 |
| CAS Number | 105779-78-0 |
| PubChem CID | 6451139 |
| Formula | C20H28ClN3O2 |
| IUPAC Name | 5-chloro-N-[2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]ethyl]-6-ethylpyrimidin-4-amine |
| InChI Key | ITKAIUGKVKDENI-UHFFFAOYSA-N |
| InChI | InChI=1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24) |
| Canonical SMILES | CCC1=C(C(=NC=N1)NCCOC2=C(C(=C(C=C2)CCOCC)C)C)Cl |
| Isomeric SMILES | CCC1=C(C(=NC=N1)NCCOC2=C(C(=C(C=C2)CCOCC)C)C)Cl |
| Synonyms |
5-chloro-N-(2-(4-(2-ethoxyethyl)-2,3-dimethylphenoxy)ethyl)-6-ethyl-4-pyrimidinamine
Pyrimidifen
105779-78-0
Pyrimidifen [ISO:BSI]
UNII-I21MX86B4X
I21MX86B4X
ITKAIUGKVKDENI-UHFFFAOYSA-N
5-chloro-N-{2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]ethyl}-6-ethylpyrimidin-4-amine
5-chloro-N-[2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]ethyl]-6-ethylpyrimidin-4-amine
5-Chloro-N-[2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]ethyl]-6-ethyl-4-pyrimidinamine
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Phenols |
| Subclass | Tyrosols and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tyrosols and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Tyrosol derivative - Phenoxy compound - O-xylene - Xylene - Phenol ether - Alkyl aryl ether - Halopyrimidine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Hydropyrimidine - Imidolactam - Pyrimidine - Heteroaromatic compound - Azacycle - Ether - Dialkyl ether - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as tyrosols and derivatives. These are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 377.913 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 10 |
| Complexity | 388 |
| Monoisotopic Mass | 377.187 |
| Exact Mass | 377.187 |
| XLogP | 4.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9396 |
| Human Intestinal Absorption | HIA+ | 0.9961 |
| Caco-2 Permeability | Caco2+ | 0.5499 |
| P-glycoprotein Substrate | Substrate | 0.7804 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5136 |
| Non-inhibitor | 0.6117 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5697 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5387 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7541 |
| CYP450 2D6 Substrate | Non-substrate | 0.7618 |
| CYP450 3A4 Substrate | Substrate | 0.6116 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7407 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7454 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6258 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6697 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7869 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6456 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Strong inhibitor | 0.5897 |
| Inhibitor | 0.7094 | |
| AMES Toxicity | Non AMES toxic | 0.6515 |
| Carcinogens | Non-carcinogens | 0.8243 |
| Fish Toxicity | Low FHMT | 0.7624 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9569 |
| Honey Bee Toxicity | Low HBT | 0.8617 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | II | 0.7397 |
| Carcinogenicity (Three-class) | Non-required | 0.5477 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6009 | LogS |
| Caco-2 Permeability | 1.4202 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.4859 | LD50, mol/kg |
| Fish Toxicity | 1.3228 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5615 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Banana | Japan | 0.2ppm | |||
| Other Berries | Japan | 0.3ppm | |||
| Huckleberry | Japan | 0.3ppm | |||
| Cranberry | Japan | 0.3ppm | |||
| Blueberry | Japan | 0.3ppm | |||
| Blackberry | Japan | 0.3ppm | |||
| Raspberry | Japan | 0.3ppm | |||
| Strawberry | Japan | 0.3ppm | |||
| Cherry | Japan | 0.3ppm | |||
| Mume Plum | Japan | 0.3ppm | |||
| Japanese Plum(Including Prune) | Japan | 0.3ppm | |||
| Apricot | Japan | 0.3ppm | |||
| Nectarine | Japan | 0.2ppm | |||
| Loquat | Japan | 0.1ppm | |||
| Quince | Japan | 0.2ppm | |||
| Pear | Japan | 0.2ppm | |||
| Japanese Pear | Japan | 0.2ppm | |||
| Other Vegetables | Japan | 0.05ppm | |||
| Ginger | Japan | 0.05ppm | |||
| Bamboo Shoots | Japan | 0.05ppm |