4-Amino-5,6-dimethylthieno[2,3-d]pyrimidin-2(1H)-one
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 4-Amino-5,6-dimethylthieno[2,3-d]pyrimidin-2(1H)-one |
| CAS number | 121746-18-7 |
| Flavouring type | substances |
| FL No. | 16.116 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 14338815 |
| IUPAC Name | 4-amino-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-2-one |
| InChI | InChI=1S/C8H9N3OS/c1-3-4(2)13-7-5(3)6(9)10-8(12)11-7/h1-2H3,(H3,9,10,11,12) |
| InChI Key | PODYAMFFJJQMPM-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(SC2=NC(=O)NC(=C12)N)C |
| Molecular Formula | C8H9N3OS |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 195.24 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 392.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B z I A B A A A A A A A A A A A A A A A A A A Q A A A A A g A A A A A A A A A E A A A A A A H g Q Q A A A A D A C B Q A A D A A L A A A i o A g B g V A A A E A A g A B A A C A A g A B i I A A A g A A A A A A A A A Q A o g A I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 92.8 |
| Monoisotopic Mass | 195.047 |
| Exact Mass | 195.047 |
| XLogP3 | None |
| XLogP3-AA | 0.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9299 |
| Human Intestinal Absorption | HIA+ | 0.9750 |
| Caco-2 Permeability | Caco2- | 0.5614 |
| P-glycoprotein Substrate | Non-substrate | 0.7327 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9136 |
| Non-inhibitor | 0.9762 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9109 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5372 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7299 |
| CYP450 2D6 Substrate | Non-substrate | 0.8439 |
| CYP450 3A4 Substrate | Non-substrate | 0.6448 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6510 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8160 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9703 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6454 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9386 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8850 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9794 |
| Non-inhibitor | 0.8563 | |
| AMES Toxicity | Non AMES toxic | 0.5578 |
| Carcinogens | Non-carcinogens | 0.9382 |
| Fish Toxicity | High FHMT | 0.8199 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6890 |
| Honey Bee Toxicity | Low HBT | 0.6836 |
| Biodegradation | Not ready biodegradable | 0.9904 |
| Acute Oral Toxicity | III | 0.6709 |
| Carcinogenicity (Three-class) | Non-required | 0.4899 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9771 | LogS |
| Caco-2 Permeability | 0.9567 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4473 | LD50, mol/kg |
| Fish Toxicity | 2.0153 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3387 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Thienopyrimidines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thienopyrimidines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Thienopyrimidine - Aminopyrimidine - Pyrimidone - Pyrimidine - Heteroaromatic compound - Thiophene - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
From ClassyFire