About ethyl 4-[4-(4-methylpiperazin-1-yl)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
ethyl 4-[4-(4-methylpiperazin-1-yl)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate (PubChem CID 22142441) has the molecular formula C25H30N8O4
and a molecular weight of 506.57 g/mol. Its IUPAC name is ethyl 4-[4-(4-methylpiperazin-1-yl)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate.
Molecular Properties
| Compound Name | ethyl 4-[4-(4-methylpiperazin-1-yl)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate |
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| PubChem CID | 22142441 |
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| Molecular Formula | C25H30N8O4 |
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| Molecular Weight | 506.57 g/mol |
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| Exact Mass | 506.24 |
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| IUPAC Name | ethyl 4-[4-(4-methylpiperazin-1-yl)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate |
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| SMILES | CCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(N2CCN(C)CC2)cc1 |
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| InChI | InChI=1S/C25H30N8O4/c1-3-37-24(34)21-17-29-25(27-11-10-26-22-9-8-20(16-28-22)33(35)36)30-23(21)18-4-6-19(7-5-18)32-14-12-31(2)13-15-32/h4-9,16-17H,3,10-15H2,1-2H3,(H,26,28)(H,27,29,30) |
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| InChIKey | CKCHJEVYXYZKMD-UHFFFAOYSA-N |
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| XLogP | 2.90 |
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| TPSA | 138.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.57 |
| LogP ≤ 5 | 2.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 4-[4-(4-methylpiperazin-1-yl)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(4-methylpiperazin-1-yl)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate (CID 22142441) is ethyl 4-[4-(4-methylpiperazin-1-yl)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-methylpiperazin-1-yl)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-methylpiperazin-1-yl)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of ethyl 4-[4-(4-methylpiperazin-1-yl)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The InChIKey is CKCHJEVYXYZKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O4/c1-3-37-24(34)21-17-29-25(27-11-10-26-22-9-8-20(16-28-22)33(35)36)30-23(21)18-4-6-19(7-5-18)32-14-12-31(2)13-15-32/h4-9,16-17H,3,10-15H2,1-2H3,(H,26,28)(H,27,29,30).
What are the key properties of ethyl 4-[4-(4-methylpiperazin-1-yl)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
ethyl 4-[4-(4-methylpiperazin-1-yl)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate has a molecular weight of 506.57 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-methylpiperazin-1-yl)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 22142441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).