2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-fluorobenzyl)acetamide
TL;DR: 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-fluorobenzyl)acetamide (CAS 852153-07-2) is a chemical compound with molecular formula C23H21FN6O4S and molecular weight 496.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
Also Known As: 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-fluorobenzyl)acetamide, F0648-0521, 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide, 2-({5-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-[(4-fluorophenyl)methyl]acetamide
| Molecular Formula | C23H21FN6O4S |
|---|---|
| Molecular Weight | 496.13 g/mol |
| LogP | 1.7909 |
| Topological Polar Surface Area | 134.76 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 496.1329 |
| Heavy Atoms | 35 |
| Complexity | 1401.8947 |
Chemical Identifiers
| CAS Number | 852153-07-2 |
|---|---|
| SMILES | COC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NCC3=CC=C(C=C3)F)CC4=CC(=O)NC(=O)N4 |
Product Overview
2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-fluorobenzyl)acetamide (CAS 852153-07-2), with molecular formula C23H21FN6O4S and molecular weight 496.13 g/mol. IUPAC: 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.
Chemical Property Profile of 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-fluorobenzyl)acetamide
Property Insights of 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-fluorobenzyl)acetamide
The XLogP value of 1.7909 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-fluorobenzyl)acetamide. The TPSA of 134.76 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-fluorobenzyl)acetamide. Following Lipinski's Rule of Five, 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-fluorobenzyl)acetamide has 3 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 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-fluorobenzyl)acetamide?
The CAS number of 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-fluorobenzyl)acetamide is 852153-07-2.
What is the molecular formula of 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-fluorobenzyl)acetamide?
The molecular formula of 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-fluorobenzyl)acetamide is C23H21FN6O4S.
What is the molecular weight of 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-fluorobenzyl)acetamide?
The molecular weight of 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-fluorobenzyl)acetamide is 496.13 g/mol.
Where can I buy 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-fluorobenzyl)acetamide?
You can request a quote for 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-fluorobenzyl)acetamide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-fluorobenzyl)acetamide?
Yes, KEHONG BIO provides custom synthesis services for 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-fluorobenzyl)acetamide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.