ChemDiv2_006606
TL;DR: ChemDiv2_006606 (CAS 852154-55-3) is a chemical compound with molecular formula C18H18FN5O4S and molecular weight 419.11 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-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
Also Known As: ChemDiv2_006606, IDI1_005321, ethyl 2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)propanoate, F0648-0787, ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
| Molecular Formula | C18H18FN5O4S |
|---|---|
| Molecular Weight | 419.11 g/mol |
| LogP | 1.4175 |
| Topological Polar Surface Area | 122.73 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 419.10635 |
| Heavy Atoms | 29 |
| Complexity | 1094.0204 |
Chemical Identifiers
| CAS Number | 852154-55-3 |
|---|---|
| SMILES | CCOC(=O)C(C)SC1=NN=C(N1C2=CC=C(C=C2)F)CC3=CC(=O)NC(=O)N3 |
Product Overview
ChemDiv2_006606 (CAS 852154-55-3), with molecular formula C18H18FN5O4S and molecular weight 419.11 g/mol. IUPAC: ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.
Chemical Property Profile of ChemDiv2_006606
Property Insights of ChemDiv2_006606
The XLogP value of 1.4175 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv2_006606. The TPSA of 122.73 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv2_006606. Following Lipinski's Rule of Five, ChemDiv2_006606 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 ChemDiv2_006606?
The CAS number of ChemDiv2_006606 is 852154-55-3.
What is the molecular formula of ChemDiv2_006606?
The molecular formula of ChemDiv2_006606 is C18H18FN5O4S.
What is the molecular weight of ChemDiv2_006606?
The molecular weight of ChemDiv2_006606 is 419.11 g/mol.
Where can I buy ChemDiv2_006606?
You can request a quote for ChemDiv2_006606 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv2_006606?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv2_006606 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.