1J-901
TL;DR: 1J-901 (CAS 321433-29-8) is a chemical compound with molecular formula C16H12ClF3N6O2S and molecular weight 444.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-pyrimidin-2-ylsulfanyl-1H-pyrimidine-2,4-dione
Also Known As: 1J-901, 3-[2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]ethyl]-6-pyrimidin-2-ylsulfanyl-1H-pyrimidine-2,4-dione, 3-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)-6-(pyrimidin-2-ylsulfanyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione, 3-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-6-(2-pyrimidinylsulfanyl)-2,4(1H,3H)-pyrimidinedione
| Molecular Formula | C16H12ClF3N6O2S |
|---|---|
| Molecular Weight | 444.04 g/mol |
| LogP | 2.6571 |
| Topological Polar Surface Area | 105.56 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 444.0383 |
| Heavy Atoms | 29 |
| Complexity | 1088.8684 |
Chemical Identifiers
| CAS Number | 321433-29-8 |
|---|---|
| SMILES | C1=CN=C(N=C1)SC2=CC(=O)N(C(=O)N2)CCNC3=C(C=C(C=N3)C(F)(F)F)Cl |
Product Overview
1J-901 (CAS 321433-29-8), with molecular formula C16H12ClF3N6O2S and molecular weight 444.04 g/mol. IUPAC: 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-pyrimidin-2-ylsulfanyl-1H-pyrimidine-2,4-dione.
Chemical Property Profile of 1J-901
Property Insights of 1J-901
The XLogP value of 2.6571 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1J-901. The TPSA of 105.56 Ų falls within the moderate polarity range, balancing permeability and solubility for 1J-901. Following Lipinski's Rule of Five, 1J-901 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 1J-901?
The CAS number of 1J-901 is 321433-29-8.
What is the molecular formula of 1J-901?
The molecular formula of 1J-901 is C16H12ClF3N6O2S.
What is the molecular weight of 1J-901?
The molecular weight of 1J-901 is 444.04 g/mol.
Where can I buy 1J-901?
You can request a quote for 1J-901 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1J-901?
Yes, KEHONG BIO provides custom synthesis services for 1J-901 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.