Ethyl 4-(3-(4,6-dimethylpyrimidin-2-yl)guanidino)benzoate
TL;DR: Ethyl 4-(3-(4,6-dimethylpyrimidin-2-yl)guanidino)benzoate (CAS 336176-13-7) is a chemical compound with molecular formula C16H19N5O2 and molecular weight 313.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-[[(E)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]benzoate
Also Known As: ethyl 4-(3-(4,6-dimethylpyrimidin-2-yl)guanidino)benzoate, ethyl 4-[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidamido]benzoate, ethyl 4-({[(4,6-dimethylpyrimidin-2-yl)amino]iminomethyl}amino)benzoate, Ethyl 4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]benzoate, ETHYL 4-{[[(4,6-DIMETHYL-2-PYRIMIDINYL)AMINO](IMINO)METHYL]AMINO}BENZOATE
| Molecular Formula | C16H19N5O2 |
|---|---|
| Molecular Weight | 313.15 g/mol |
| LogP | 2.32844 |
| Topological Polar Surface Area | 102.49 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 313.15387 |
| Heavy Atoms | 23 |
| Complexity | 705.5005 |
Chemical Identifiers
| CAS Number | 336176-13-7 |
|---|---|
| SMILES | CCOC(=O)C1=CC=C(C=C1)N/C(=N/C2=NC(=CC(=N2)C)C)/N |
Product Overview
Ethyl 4-(3-(4,6-dimethylpyrimidin-2-yl)guanidino)benzoate (CAS 336176-13-7), with molecular formula C16H19N5O2 and molecular weight 313.15 g/mol. IUPAC: ethyl 4-[[(E)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]benzoate.
Chemical Property Profile of Ethyl 4-(3-(4,6-dimethylpyrimidin-2-yl)guanidino)benzoate
Property Insights of Ethyl 4-(3-(4,6-dimethylpyrimidin-2-yl)guanidino)benzoate
The XLogP value of 2.32844 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 4-(3-(4,6-dimethylpyrimidin-2-yl)guanidino)benzoate. The TPSA of 102.49 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 4-(3-(4,6-dimethylpyrimidin-2-yl)guanidino)benzoate. Following Lipinski's Rule of Five, Ethyl 4-(3-(4,6-dimethylpyrimidin-2-yl)guanidino)benzoate 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 Ethyl 4-(3-(4,6-dimethylpyrimidin-2-yl)guanidino)benzoate?
The CAS number of Ethyl 4-(3-(4,6-dimethylpyrimidin-2-yl)guanidino)benzoate is 336176-13-7.
What is the molecular formula of Ethyl 4-(3-(4,6-dimethylpyrimidin-2-yl)guanidino)benzoate?
The molecular formula of Ethyl 4-(3-(4,6-dimethylpyrimidin-2-yl)guanidino)benzoate is C16H19N5O2.
What is the molecular weight of Ethyl 4-(3-(4,6-dimethylpyrimidin-2-yl)guanidino)benzoate?
The molecular weight of Ethyl 4-(3-(4,6-dimethylpyrimidin-2-yl)guanidino)benzoate is 313.15 g/mol.
Where can I buy Ethyl 4-(3-(4,6-dimethylpyrimidin-2-yl)guanidino)benzoate?
You can request a quote for Ethyl 4-(3-(4,6-dimethylpyrimidin-2-yl)guanidino)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-(3-(4,6-dimethylpyrimidin-2-yl)guanidino)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4-(3-(4,6-dimethylpyrimidin-2-yl)guanidino)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.