6-((5-((2-(azepan-1-yl)-2-oxoethyl)thio)-4-(3-methoxyphenyl)-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-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione (CAS 852048-81-8) is a chemical compound with molecular formula C22H26N6O4S and molecular weight 470.17 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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione, 6-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione, 6-[(5-{[2-(azepan-1-yl)-2-oxoethyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
| Molecular Formula | C22H26N6O4S |
|---|---|
| Molecular Weight | 470.17 g/mol |
| LogP | 1.738 |
| Topological Polar Surface Area | 125.97 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 470.1736 |
| Heavy Atoms | 33 |
| Complexity | 1197.6143 |
Chemical Identifiers
| CAS Number | 852048-81-8 |
|---|---|
| SMILES | COC1=CC=CC(=C1)N2C(=NN=C2SCC(=O)N3CCCCCC3)CC4=CC(=O)NC(=O)N4 |
Product Overview
6-((5-((2-(azepan-1-yl)-2-oxoethyl)thio)-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione (CAS 852048-81-8), with molecular formula C22H26N6O4S and molecular weight 470.17 g/mol. IUPAC: 6-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione
The XLogP value of 1.738 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 6-((5-((2-(azepan-1-yl)-2-oxoethyl)thio)-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione. The TPSA of 125.97 Ų falls within the moderate polarity range, balancing permeability and solubility for 6-((5-((2-(azepan-1-yl)-2-oxoethyl)thio)-4-(3-methoxyphenyl)-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-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione 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 6-((5-((2-(azepan-1-yl)-2-oxoethyl)thio)-4-(3-methoxyphenyl)-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-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione is 852048-81-8.
What is the molecular formula of 6-((5-((2-(azepan-1-yl)-2-oxoethyl)thio)-4-(3-methoxyphenyl)-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-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione is C22H26N6O4S.
What is the molecular weight of 6-((5-((2-(azepan-1-yl)-2-oxoethyl)thio)-4-(3-methoxyphenyl)-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-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione is 470.17 g/mol.
Where can I buy 6-((5-((2-(azepan-1-yl)-2-oxoethyl)thio)-4-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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.