ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate
Identification
- Name
- ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate
- Accession Number
- DB06906
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
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Learn More- Structure
Structure for ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate (DB06906)
- Weight
- Average: 183.1647
Monoisotopic: 183.064391169 - Chemical Formula
- C7H9N3O3
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UDihydroneopterin aldolase Not Available Staphylococcus aureus - Absorption
- Not Available
- Volume of distribution
- Not Available
- Protein binding
- Not Available
- Metabolism
- Not Available
- Route of elimination
- Not Available
- Half-life
- Not Available
- Clearance
- Not Available
- Adverse Effects
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyrimidines and pyrimidine derivatives
- Direct Parent
- Pyrimidinecarboxylic acids
- Alternative Parents
- Hydropyrimidine carboxylic acids and derivatives / Hydroxypyrimidines / Vinylogous amides / Vinylogous acids / Heteroaromatic compounds / Carboxylic acid esters / Monocarboxylic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds show 3 more
- Substituents
- Aromatic heteromonocyclic compound / Azacycle / Carboxylic acid derivative / Carboxylic acid ester / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Hydropyrimidine carboxylic acid derivative / Hydroxypyrimidine / Monocarboxylic acid or derivatives show 9 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- ethyl ester, hydroxypyrimidine, aminopyrimidine, pyrimidinecarboxylate ester (CHEBI:39721)
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 15400-53-0
- InChI Key
- HRRHGLKNOJHIGY-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H9N3O3/c1-2-13-6(12)4-3-9-7(8)10-5(4)11/h3H,2H2,1H3,(H3,8,9,10,11)
- IUPAC Name
- ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate
- SMILES
- CCOC(=O)C1=CN=C(N)N=C1O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1rry
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 16.2 mg/mL ALOGPS logP 0.38 ALOGPS logP 1.2 ChemAxon logS -1 ALOGPS pKa (Strongest Acidic) 12.6 ChemAxon pKa (Strongest Basic) 1.91 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 5 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 98.33 Å2 ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 46.44 m3·mol-1 ChemAxon Polarizability 17.33 Å3 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9543 Blood Brain Barrier + 0.7544 Caco-2 permeable - 0.6177 P-glycoprotein substrate Non-substrate 0.7144 P-glycoprotein inhibitor I Non-inhibitor 0.9726 P-glycoprotein inhibitor II Non-inhibitor 0.9942 Renal organic cation transporter Non-inhibitor 0.9257 CYP450 2C9 substrate Non-substrate 0.838 CYP450 2D6 substrate Non-substrate 0.8602 CYP450 3A4 substrate Non-substrate 0.7307 CYP450 1A2 substrate Inhibitor 0.5841 CYP450 2C9 inhibitor Non-inhibitor 0.9522 CYP450 2D6 inhibitor Non-inhibitor 0.9403 CYP450 2C19 inhibitor Non-inhibitor 0.8665 CYP450 3A4 inhibitor Non-inhibitor 0.9792 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9774 Ames test Non AMES toxic 0.7135 Carcinogenicity Non-carcinogens 0.9031 Biodegradation Not ready biodegradable 0.7821 Rat acute toxicity 1.7203 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9877 hERG inhibition (predictor II) Non-inhibitor 0.9554
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
- Kind
- Protein
- Organism
- Staphylococcus aureus
- Pharmacological action
- Unknown
- General Function
- Isomerase activity
- Specific Function
- Catalyzes the conversion of 7,8-dihydroneopterin to 6-hydroxymethyl-7,8-dihydropterin. Can also catalyze the epimerization of carbon 2' of dihydroneopterin to dihydromonapterin.
- Gene Name
- folB
- Uniprot ID
- P56740
- Uniprot Name
- Dihydroneopterin aldolase
- Molecular Weight
- 13750.58 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Drug created on September 15, 2010 15:17 / Updated on June 12, 2020 10:52
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