About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate (PubChem CID 24983129) has the molecular formula C28H32N4O6
and a molecular weight of 520.59 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate.
Molecular Properties
| Compound Name | [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate |
|---|
| PubChem CID | 24983129 |
|---|
| Molecular Formula | C28H32N4O6 |
|---|
| Molecular Weight | 520.59 g/mol |
|---|
| Exact Mass | 520.23 |
|---|
| IUPAC Name | [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate |
|---|
| SMILES | Cc1ccc(C(=O)CCC(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 |
|---|
| InChI | InChI=1S/C28H32N4O6/c1-18(2)15-31(23(34)17-38-24(35)14-13-22(33)21-11-9-19(3)10-12-21)25-26(29)32(28(37)30-27(25)36)16-20-7-5-4-6-8-20/h4-12,18H,13-17,29H2,1-3H3,(H,30,36,37) |
|---|
| InChIKey | YENKSFIXBROCTA-UHFFFAOYSA-N |
|---|
| XLogP | 2.67 |
|---|
| TPSA | 144.56 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 520.59 |
| LogP ≤ 5 | 2.67 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate 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] 4-(4-methylphenyl)-4-oxobutanoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate (CID 24983129) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=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] 4-(4-methylphenyl)-4-oxobutanoate?
The InChIKey is YENKSFIXBROCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6/c1-18(2)15-31(23(34)17-38-24(35)14-13-22(33)21-11-9-19(3)10-12-21)25-26(29)32(28(37)30-27(25)36)16-20-7-5-4-6-8-20/h4-12,18H,13-17,29H2,1-3H3,(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] 4-(4-methylphenyl)-4-oxobutanoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate has a molecular weight of 520.59 g/mol, XLogP of 2.67, 11 rotatable bonds, 2 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] 4-(4-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 24983129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).