4-Acetyl-2-methylpyrimidine
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 4-Acetyl-2-methylpyrimidine |
| CAS number | 67860-38-2 |
| JECFA number | 1565 |
| Flavouring type | substances |
| FL No. | 14.070 |
| 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 | 5362572 |
| IUPAC Name | 1-(2-methylpyrimidin-4-yl)ethanone |
| InChI | InChI=1S/C7H8N2O/c1-5(10)7-3-4-8-6(2)9-7/h3-4H,1-2H3 |
| InChI Key | ZADBZWAGUOHTAB-UHFFFAOYSA-N |
| Canonical SMILES | CC1=NC=CC(=N1)C(=O)C |
| Molecular Formula | C7H8N2O |
| Wikipedia | 4-acetyl-2-methylpyrimidine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.154 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 136.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B j 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 s A A A A A A A A A A A B g A A A H g A A A A A A C A z B l w Q / k J Y I E A C o A b Z 3 Z A C A g C k 3 A q A J W C G 4 Z F i A K J J A 3 O C E B Q h o g A L I S a I U 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 | 42.8 |
| Monoisotopic Mass | 136.064 |
| Exact Mass | 136.064 |
| XLogP3 | None |
| XLogP3-AA | 0.6 |
| 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+ | 0.9766 |
| Human Intestinal Absorption | HIA+ | 0.9969 |
| Caco-2 Permeability | Caco2+ | 0.7016 |
| P-glycoprotein Substrate | Non-substrate | 0.7346 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9406 |
| Non-inhibitor | 0.9854 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8684 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7533 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7983 |
| CYP450 2D6 Substrate | Non-substrate | 0.8782 |
| CYP450 3A4 Substrate | Non-substrate | 0.7516 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5783 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9843 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9768 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9134 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9150 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9285 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9742 |
| Non-inhibitor | 0.9694 | |
| AMES Toxicity | Non AMES toxic | 0.8330 |
| Carcinogens | Non-carcinogens | 0.9206 |
| Fish Toxicity | Low FHMT | 0.9814 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6679 |
| Honey Bee Toxicity | Low HBT | 0.7185 |
| Biodegradation | Ready biodegradable | 0.5180 |
| Acute Oral Toxicity | III | 0.8150 |
| Carcinogenicity (Three-class) | Non-required | 0.7038 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.2287 | LogS |
| Caco-2 Permeability | 1.6123 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0388 | LD50, mol/kg |
| Fish Toxicity | 2.7491 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1136 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones |
| Direct Parent | Aryl alkyl ketones |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl alkyl ketone - Pyrimidine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. |
From ClassyFire