About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate (PubChem CID 24978662) has the molecular formula C27H33ClN4O6
and a molecular weight of 545.04 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate.
Molecular Properties
| Compound Name | [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate |
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| PubChem CID | 24978662 |
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| Molecular Formula | C27H33ClN4O6 |
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| Molecular Weight | 545.04 g/mol |
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| Exact Mass | 544.21 |
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| IUPAC Name | [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate |
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| SMILES | COCCN(C(=O)COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O |
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| InChI | InChI=1S/C27H33ClN4O6/c1-37-8-7-31(21-22(29)32(25(36)30-23(21)34)14-17-5-3-2-4-6-17)20(33)15-38-24(35)26-10-18-9-19(11-26)13-27(28,12-18)16-26/h2-6,18-19H,7-16,29H2,1H3,(H,30,34,36) |
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| InChIKey | NSHDUZNONMWXSP-UHFFFAOYSA-N |
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| XLogP | 2.27 |
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| TPSA | 136.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 545.04 |
| LogP ≤ 5 | 2.27 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate (CID 24978662) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate is COCCN(C(=O)COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)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] 3-chloroadamantane-1-carboxylate?
The InChIKey is NSHDUZNONMWXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O6/c1-37-8-7-31(21-22(29)32(25(36)30-23(21)34)14-17-5-3-2-4-6-17)20(33)15-38-24(35)26-10-18-9-19(11-26)13-27(28,12-18)16-26/h2-6,18-19H,7-16,29H2,1H3,(H,30,34,36).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate has a molecular weight of 545.04 g/mol, XLogP of 2.27, 9 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-methoxyethyl)amino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 24978662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).