About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 24687707) has the molecular formula C22H22ClN5O6
and a molecular weight of 487.90 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.
Molecular Properties
| Compound Name | [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate |
|---|
| PubChem CID | 24687707 |
|---|
| Molecular Formula | C22H22ClN5O6 |
|---|
| Molecular Weight | 487.90 g/mol |
|---|
| Exact Mass | 487.13 |
|---|
| IUPAC Name | [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate |
|---|
| SMILES | COCCN(C(=O)COC(=O)c1ccc(Cl)nc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O |
|---|
| InChI | InChI=1S/C22H22ClN5O6/c1-33-10-9-27(17(29)13-34-21(31)15-7-8-16(23)25-11-15)18-19(24)28(22(32)26-20(18)30)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13,24H2,1H3,(H,26,30,32) |
|---|
| InChIKey | BBDZVZVBEGQHAT-UHFFFAOYSA-N |
|---|
| XLogP | 1.05 |
|---|
| TPSA | 149.61 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 487.90 |
| LogP ≤ 5 | 1.05 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|
Analyze [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 24687707) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is COCCN(C(=O)COC(=O)c1ccc(Cl)nc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is BBDZVZVBEGQHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O6/c1-33-10-9-27(17(29)13-34-21(31)15-7-8-16(23)25-11-15)18-19(24)28(22(32)26-20(18)30)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13,24H2,1H3,(H,26,30,32).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 487.90 g/mol, XLogP of 1.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 24687707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).