About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate (PubChem CID 24980941) has the molecular formula C27H31N5O6
and a molecular weight of 521.57 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate.
Molecular Properties
| Compound Name | [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate |
|---|
| PubChem CID | 24980941 |
|---|
| Molecular Formula | C27H31N5O6 |
|---|
| Molecular Weight | 521.57 g/mol |
|---|
| Exact Mass | 521.23 |
|---|
| IUPAC Name | [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate |
|---|
| SMILES | Cc1ccc(C(=O)NCC(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 |
|---|
| InChI | InChI=1S/C27H31N5O6/c1-17(2)14-31(21(33)16-38-22(34)13-29-25(35)20-11-9-18(3)10-12-20)23-24(28)32(27(37)30-26(23)36)15-19-7-5-4-6-8-19/h4-12,17H,13-16,28H2,1-3H3,(H,29,35)(H,30,36,37) |
|---|
| InChIKey | DDPQHNVUKJZQCZ-UHFFFAOYSA-N |
|---|
| XLogP | 1.44 |
|---|
| TPSA | 156.59 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 521.57 |
| LogP ≤ 5 | 1.44 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate 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-methylpropyl)amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate (CID 24980941) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate?
The InChIKey is DDPQHNVUKJZQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O6/c1-17(2)14-31(21(33)16-38-22(34)13-29-25(35)20-11-9-18(3)10-12-20)23-24(28)32(27(37)30-26(23)36)15-19-7-5-4-6-8-19/h4-12,17H,13-16,28H2,1-3H3,(H,29,35)(H,30,36,37).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate has a molecular weight of 521.57 g/mol, XLogP of 1.44, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate is sourced from PubChem (CID 24980941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).