![Methyl 4-(methoxycarbonyl)-3-{[(4-pyrimidin-2-ylpiperazinyl)thioxomethyl]amino}benzoate structure](/static/products/895/895993-92-7.png)
Methyl 4-(methoxycarbonyl)-3-{[(4-pyrimidin-2-ylpiperazinyl)thioxomethyl]amino}benzoate
TL;DR: Methyl 4-(methoxycarbonyl)-3-{[(4-pyrimidin-2-ylpiperazinyl)thioxomethyl]amino}benzoate (CAS 895993-92-7) is a chemical compound with molecular formula C19H21N5O4S and molecular weight 415.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]benzene-1,4-dicarboxylate
Also Known As: Methyl 4-(methoxycarbonyl)-3-{[(4-pyrimidin-2-ylpiperazinyl)thioxomethyl]amino}benzoate, dimethyl 2-(4-(pyrimidin-2-yl)piperazine-1-carbothioamido)terephthalate, DIMETHYL 2-({[4-(2-PYRIMIDINYL)PIPERAZINO]CARBOTHIOYL}AMINO)TEREPHTHALATE, dimethyl 2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]benzene-1,4-dicarboxylate, methyl 4-(methoxycarbonyl)-3-{[(4-pyrimidin-2-ylpiperazinyl)thioxomethyl]amino }benzoate
| Molecular Formula | C19H21N5O4S |
|---|---|
| Molecular Weight | 415.13 g/mol |
| LogP | 1.5688 |
| Topological Polar Surface Area | 96.89 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 4 |
| Exact Mass | 415.13144 |
| Heavy Atoms | 29 |
| Complexity | 900.7274 |
Chemical Identifiers
| CAS Number | 895993-92-7 |
|---|---|
| SMILES | COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=S)N2CCN(CC2)C3=NC=CC=N3 |
Product Overview
Methyl 4-(methoxycarbonyl)-3-{[(4-pyrimidin-2-ylpiperazinyl)thioxomethyl]amino}benzoate (CAS 895993-92-7), with molecular formula C19H21N5O4S and molecular weight 415.13 g/mol. IUPAC: dimethyl 2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]benzene-1,4-dicarboxylate.
Chemical Property Profile of Methyl 4-(methoxycarbonyl)-3-{[(4-pyrimidin-2-ylpiperazinyl)thioxomethyl]amino}benzoate
Property Insights of Methyl 4-(methoxycarbonyl)-3-{[(4-pyrimidin-2-ylpiperazinyl)thioxomethyl]amino}benzoate
The XLogP value of 1.5688 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-(methoxycarbonyl)-3-{[(4-pyrimidin-2-ylpiperazinyl)thioxomethyl]amino}benzoate. The TPSA of 96.89 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 4-(methoxycarbonyl)-3-{[(4-pyrimidin-2-ylpiperazinyl)thioxomethyl]amino}benzoate. Following Lipinski's Rule of Five, Methyl 4-(methoxycarbonyl)-3-{[(4-pyrimidin-2-ylpiperazinyl)thioxomethyl]amino}benzoate has 1 hydrogen bond donor(s) and 8 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 Methyl 4-(methoxycarbonyl)-3-{[(4-pyrimidin-2-ylpiperazinyl)thioxomethyl]amino}benzoate?
The CAS number of Methyl 4-(methoxycarbonyl)-3-{[(4-pyrimidin-2-ylpiperazinyl)thioxomethyl]amino}benzoate is 895993-92-7.
What is the molecular formula of Methyl 4-(methoxycarbonyl)-3-{[(4-pyrimidin-2-ylpiperazinyl)thioxomethyl]amino}benzoate?
The molecular formula of Methyl 4-(methoxycarbonyl)-3-{[(4-pyrimidin-2-ylpiperazinyl)thioxomethyl]amino}benzoate is C19H21N5O4S.
What is the molecular weight of Methyl 4-(methoxycarbonyl)-3-{[(4-pyrimidin-2-ylpiperazinyl)thioxomethyl]amino}benzoate?
The molecular weight of Methyl 4-(methoxycarbonyl)-3-{[(4-pyrimidin-2-ylpiperazinyl)thioxomethyl]amino}benzoate is 415.13 g/mol.
Where can I buy Methyl 4-(methoxycarbonyl)-3-{[(4-pyrimidin-2-ylpiperazinyl)thioxomethyl]amino}benzoate?
You can request a quote for Methyl 4-(methoxycarbonyl)-3-{[(4-pyrimidin-2-ylpiperazinyl)thioxomethyl]amino}benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4-(methoxycarbonyl)-3-{[(4-pyrimidin-2-ylpiperazinyl)thioxomethyl]amino}benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-(methoxycarbonyl)-3-{[(4-pyrimidin-2-ylpiperazinyl)thioxomethyl]amino}benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.