![ethyl 4-[1-methyl-3-(2-methylpropyl)-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl]benzoate structure](/static/products/893/893955-23-2.png)
ethyl 4-[1-methyl-3-(2-methylpropyl)-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl]benzoate
TL;DR: ethyl 4-[1-methyl-3-(2-methylpropyl)-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl]benzoate (CAS 893955-23-2) is a chemical compound with molecular formula C22H27N5O4 and molecular weight 425.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-[1-methyl-3-(2-methylpropyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl]benzoate
Also Known As: ethyl 4-[1-methyl-3-(2-methylpropyl)-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl]benzoate, ethyl 4-(3-isobutyl-1-methyl-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl)benzoate, ethyl 4-[1-methyl-3-(2-methylpropyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl]benzoate
| Molecular Formula | C22H27N5O4 |
|---|---|
| Molecular Weight | 425.21 g/mol |
| LogP | 2.2712 |
| Topological Polar Surface Area | 91.36 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 425.2063 |
| Heavy Atoms | 31 |
| Complexity | 1250.1176 |
Chemical Identifiers
| CAS Number | 893955-23-2 |
|---|---|
| SMILES | CCOC(=O)C1=CC=C(C=C1)N2CCCN3C2=NC4=C3C(=O)N(C(=O)N4C)CC(C)C |
Product Overview
ethyl 4-[1-methyl-3-(2-methylpropyl)-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl]benzoate (CAS 893955-23-2), with molecular formula C22H27N5O4 and molecular weight 425.21 g/mol. IUPAC: ethyl 4-[1-methyl-3-(2-methylpropyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl]benzoate.
Chemical Property Profile of ethyl 4-[1-methyl-3-(2-methylpropyl)-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl]benzoate
Property Insights of ethyl 4-[1-methyl-3-(2-methylpropyl)-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl]benzoate
The XLogP value of 2.2712 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ethyl 4-[1-methyl-3-(2-methylpropyl)-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl]benzoate. The TPSA of 91.36 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl 4-[1-methyl-3-(2-methylpropyl)-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl]benzoate. Following Lipinski's Rule of Five, ethyl 4-[1-methyl-3-(2-methylpropyl)-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl]benzoate has 0 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 ethyl 4-[1-methyl-3-(2-methylpropyl)-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl]benzoate?
The CAS number of ethyl 4-[1-methyl-3-(2-methylpropyl)-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl]benzoate is 893955-23-2.
What is the molecular formula of ethyl 4-[1-methyl-3-(2-methylpropyl)-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl]benzoate?
The molecular formula of ethyl 4-[1-methyl-3-(2-methylpropyl)-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl]benzoate is C22H27N5O4.
What is the molecular weight of ethyl 4-[1-methyl-3-(2-methylpropyl)-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl]benzoate?
The molecular weight of ethyl 4-[1-methyl-3-(2-methylpropyl)-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl]benzoate is 425.21 g/mol.
Where can I buy ethyl 4-[1-methyl-3-(2-methylpropyl)-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl]benzoate?
You can request a quote for ethyl 4-[1-methyl-3-(2-methylpropyl)-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl]benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl 4-[1-methyl-3-(2-methylpropyl)-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl]benzoate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 4-[1-methyl-3-(2-methylpropyl)-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl]benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.