6-((5-((2-(azepan-1-yl)-2-oxoethyl)thio)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione
TL;DR: 6-((5-((2-(azepan-1-yl)-2-oxoethyl)thio)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione (CAS 852153-95-8) is a chemical compound with molecular formula C21H23FN6O3S and molecular weight 458.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
Also Known As: 6-((5-((2-(azepan-1-yl)-2-oxoethyl)thio)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione, F0648-0691, 6-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione, 6-[(5-{[2-(azepan-1-yl)-2-oxoethyl]sulfanyl}-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
| Molecular Formula | C21H23FN6O3S |
|---|---|
| Molecular Weight | 458.15 g/mol |
| LogP | 1.8685 |
| Topological Polar Surface Area | 116.74 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 458.15363 |
| Heavy Atoms | 32 |
| Complexity | 1166.9844 |
Chemical Identifiers
| CAS Number | 852153-95-8 |
|---|---|
| SMILES | C1CCCN(CC1)C(=O)CSC2=NN=C(N2C3=CC=C(C=C3)F)CC4=CC(=O)NC(=O)N4 |
Product Overview
6-((5-((2-(azepan-1-yl)-2-oxoethyl)thio)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione (CAS 852153-95-8), with molecular formula C21H23FN6O3S and molecular weight 458.15 g/mol. IUPAC: 6-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.
Chemical Property Profile of 6-((5-((2-(azepan-1-yl)-2-oxoethyl)thio)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione
Property Insights of 6-((5-((2-(azepan-1-yl)-2-oxoethyl)thio)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione
The XLogP value of 1.8685 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 6-((5-((2-(azepan-1-yl)-2-oxoethyl)thio)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione. The TPSA of 116.74 Ų falls within the moderate polarity range, balancing permeability and solubility for 6-((5-((2-(azepan-1-yl)-2-oxoethyl)thio)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione. Following Lipinski's Rule of Five, 6-((5-((2-(azepan-1-yl)-2-oxoethyl)thio)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione has 2 hydrogen bond donor(s) and 6 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 6-((5-((2-(azepan-1-yl)-2-oxoethyl)thio)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione?
The CAS number of 6-((5-((2-(azepan-1-yl)-2-oxoethyl)thio)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione is 852153-95-8.
What is the molecular formula of 6-((5-((2-(azepan-1-yl)-2-oxoethyl)thio)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione?
The molecular formula of 6-((5-((2-(azepan-1-yl)-2-oxoethyl)thio)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione is C21H23FN6O3S.
What is the molecular weight of 6-((5-((2-(azepan-1-yl)-2-oxoethyl)thio)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione?
The molecular weight of 6-((5-((2-(azepan-1-yl)-2-oxoethyl)thio)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione is 458.15 g/mol.
Where can I buy 6-((5-((2-(azepan-1-yl)-2-oxoethyl)thio)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione?
You can request a quote for 6-((5-((2-(azepan-1-yl)-2-oxoethyl)thio)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 6-((5-((2-(azepan-1-yl)-2-oxoethyl)thio)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione?
Yes, KEHONG BIO provides custom synthesis services for 6-((5-((2-(azepan-1-yl)-2-oxoethyl)thio)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.