Diaveridine
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Basic Info
| Common Name | Diaveridine(F05922) |
| 2D Structure | |
| FRCD ID | F05922 |
| CAS Number | 5355-16-8 |
| PubChem CID | 21453 |
| Formula | C13H16N4O2 |
| IUPAC Name | 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine |
| InChI Key | LDBTVAXGKYIFHO-UHFFFAOYSA-N |
| InChI | InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) |
| Canonical SMILES | COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC |
| Isomeric SMILES | COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC |
| Synonyms |
5355-16-8
2,4-Diamino-5-(3,4-dimethoxybenzyl)pyrimidine
DIAVERIDINE
Diaveridin
Diaveridinum
Diaveridina
2,4-Diamino-5-veratrylpyrimidine
BW 49-210
5-((3,4-Dimethoxyphenyl)methyl)-2,4-pyrimidinediamine
Diaveridinum [INN-Latin]
|
| Classifies |
Predicted: Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Methoxybenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dimethoxybenzenes |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Aminopyrimidine - Pyrimidine - Imidolactam - Heteroaromatic compound - Azacycle - Ether - Organoheterocyclic compound - Organic nitrogen compound - Primary amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 260.297 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Complexity | 279 |
| Monoisotopic Mass | 260.127 |
| Exact Mass | 260.127 |
| XLogP | 1 |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| 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+ | 0.9929 |
| Caco-2 Permeability | Caco2+ | 0.8199 |
| P-glycoprotein Substrate | Non-substrate | 0.6178 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8494 |
| Non-inhibitor | 0.8088 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8092 |
| Distribution | ||
| Subcellular localization | Nucleus | 0.5354 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8764 |
| CYP450 2D6 Substrate | Non-substrate | 0.8693 |
| CYP450 3A4 Substrate | Non-substrate | 0.5791 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8717 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8998 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8543 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9081 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7941 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5000 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9219 |
| Non-inhibitor | 0.7544 | |
| AMES Toxicity | AMES toxic | 0.8383 |
| Carcinogens | Non-carcinogens | 0.9544 |
| Fish Toxicity | Low FHMT | 0.9624 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8487 |
| Honey Bee Toxicity | Low HBT | 0.7067 |
| Biodegradation | Not ready biodegradable | 0.9866 |
| Acute Oral Toxicity | III | 0.7916 |
| Carcinogenicity (Three-class) | Non-required | 0.3800 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7915 | LogS |
| Caco-2 Permeability | 1.6429 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8812 | LD50, mol/kg |
| Fish Toxicity | 1.9258 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4747 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Chicken,Edible Offal | Japan | 0.05ppm | |||
| Chicken,Kidney | Japan | 0.05ppm | |||
| Chicken,Liver | Japan | 0.05ppm | |||
| Chicken,Fat | Japan | 0.05ppm | |||
| Chicken,Muscle | Japan | 0.05ppm |