5,7-DIHYDRO-2-METHYLTHIENO(3,4-d)PYRIMIDINE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | 5,7-DIHYDRO-2-METHYLTHIENO(3,4-d)PYRIMIDINE |
| CAS number: | 36267-71-7 |
| COE number: | 14014 |
| JECFA number: | 1566 |
| FEMA number: | 3338 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2005 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 934-JECFA 65/64 |
| Tox Monograph: | FAS 56-JECFA 65 |
| Specification: | COMPENDIUM ADDENDUM 13/FNP 52 Add. 13/64 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61951 |
| IUPAC Name | 2-methyl-5,7-dihydrothieno[3,4-d]pyrimidine |
| InChI | InChI=1S/C7H8N2S/c1-5-8-2-6-3-10-4-7(6)9-5/h2H,3-4H2,1H3 |
| InChI Key | XSUYIZJJKIKWFN-UHFFFAOYSA-N |
| Canonical SMILES | CC1=NC=C2CSCC2=N1 |
| Molecular Formula | C7H8N2S |
| Wikipedia | 5,7-dihydro-2-methylthieno(3,4-D)pyrimidine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.215 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 129.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B j A A B A A A A A A A A A A A A A A A A A A S A A A A A s A A A A A A A A A F g B g A A A H A Q A A A A A D A j F X w S v k J Y I E A i g A x Z n Z A C A g C k x A L A B W C A 4 R B i A K I B g y c A E B A h I A A L g Q C A A A A 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 = = |
| Topological Polar Surface Area | 51.1 |
| Monoisotopic Mass | 152.041 |
| Exact Mass | 152.041 |
| XLogP3 | None |
| XLogP3-AA | 0.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9881 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.5217 |
| P-glycoprotein Substrate | Substrate | 0.5524 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9302 |
| Non-inhibitor | 0.9815 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5814 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4830 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7901 |
| CYP450 2D6 Substrate | Non-substrate | 0.7831 |
| CYP450 3A4 Substrate | Non-substrate | 0.6798 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8643 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7958 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8224 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6835 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8174 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6931 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9502 |
| Non-inhibitor | 0.8824 | |
| AMES Toxicity | Non AMES toxic | 0.6152 |
| Carcinogens | Non-carcinogens | 0.9534 |
| Fish Toxicity | Low FHMT | 0.8514 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5397 |
| Honey Bee Toxicity | Low HBT | 0.6812 |
| Biodegradation | Not ready biodegradable | 0.9598 |
| Acute Oral Toxicity | III | 0.6622 |
| Carcinogenicity (Three-class) | Non-required | 0.6851 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8327 | LogS |
| Caco-2 Permeability | 1.1481 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3786 | LD50, mol/kg |
| Fish Toxicity | 2.1213 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5743 | 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 - Pyrimidine - Heteroaromatic compound - Azacycle - Dialkylthioether - Thioether - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen 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