C21H18ClFN6O2
TL;DR: C21H18ClFN6O2 (CAS 536718-95-3) is a chemical compound with molecular formula C21H18ClFN6O2 and molecular weight 440.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
Also Known As: (E)-8-(2-(2-chloro-6-fluorobenzylidene)hydrazinyl)-3-methyl-7-(4-methylbenzyl)-1H-purine-2,6(3H,7H)-dione, 2-CHLORO-6-FLUOROBENZALDEHYDE [3-METHYL-7-(4-METHYLBENZYL)-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YL]HYDRAZONE, 8-[(2E)-2-(2-chloro-6-fluorobenzylidene)hydrazinyl]-6-hydroxy-3-methyl-7-(4-methylbenzyl)-3,7-dihydro-2H-purin-2-one
| Molecular Formula | C21H18ClFN6O2 |
|---|---|
| Molecular Weight | 440.12 g/mol |
| LogP | 3.01852 |
| Topological Polar Surface Area | 97.07 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 440.1164 |
| Heavy Atoms | 31 |
| Complexity | 1398.8171 |
Chemical Identifiers
| CAS Number | 536718-95-3 |
|---|---|
| SMILES | CC1=CC=C(C=C1)CN2C3=C(N=C2N/N=C/C4=C(C=CC=C4Cl)F)N(C(=O)NC3=O)C |
Product Overview
C21H18ClFN6O2 (CAS 536718-95-3), with molecular formula C21H18ClFN6O2 and molecular weight 440.12 g/mol. IUPAC: 8-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.
Chemical Property Profile of C21H18ClFN6O2
Property Insights of C21H18ClFN6O2
The XLogP value of 3.01852 indicates that C21H18ClFN6O2 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 97.07 Ų falls within the moderate polarity range, balancing permeability and solubility for C21H18ClFN6O2. Following Lipinski's Rule of Five, C21H18ClFN6O2 has 2 hydrogen bond donor(s) and 5 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 C21H18ClFN6O2?
The CAS number of C21H18ClFN6O2 is 536718-95-3.
What is the molecular formula of C21H18ClFN6O2?
The molecular formula of C21H18ClFN6O2 is C21H18ClFN6O2.
What is the molecular weight of C21H18ClFN6O2?
The molecular weight of C21H18ClFN6O2 is 440.12 g/mol.
Where can I buy C21H18ClFN6O2?
You can request a quote for C21H18ClFN6O2 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C21H18ClFN6O2?
Yes, KEHONG BIO provides custom synthesis services for C21H18ClFN6O2 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.