ethyl 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)propanoate
TL;DR: ethyl 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)propanoate (CAS 852048-01-2) is a chemical compound with molecular formula C19H21N5O4S and molecular weight 415.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
Also Known As: ethyl 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)propanoate, F0648-0222, ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate, ethyl 2-({5-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)propanoate
| Molecular Formula | C19H21N5O4S |
|---|---|
| Molecular Weight | 415.13 g/mol |
| LogP | 1.58682 |
| Topological Polar Surface Area | 122.73 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 415.13144 |
| Heavy Atoms | 29 |
| Complexity | 1105.6184 |
Chemical Identifiers
| CAS Number | 852048-01-2 |
|---|---|
| SMILES | CCOC(=O)C(C)SC1=NN=C(N1C2=CC=CC(=C2)C)CC3=CC(=O)NC(=O)N3 |
Product Overview
ethyl 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)propanoate (CAS 852048-01-2), with molecular formula C19H21N5O4S and molecular weight 415.13 g/mol. IUPAC: ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.
Chemical Property Profile of ethyl 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)propanoate
Property Insights of ethyl 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)propanoate
The XLogP value of 1.58682 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ethyl 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)propanoate. The TPSA of 122.73 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)propanoate. Following Lipinski's Rule of Five, ethyl 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)propanoate has 2 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ethyl 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)propanoate?
The CAS number of ethyl 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)propanoate is 852048-01-2.
What is the molecular formula of ethyl 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)propanoate?
The molecular formula of ethyl 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)propanoate is C19H21N5O4S.
What is the molecular weight of ethyl 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)propanoate?
The molecular weight of ethyl 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)propanoate is 415.13 g/mol.
Where can I buy ethyl 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)propanoate?
You can request a quote for ethyl 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)propanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)propanoate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)propanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.