About 4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (PubChem CID 12004373) has the molecular formula C25H36N8O4
and a molecular weight of 512.62 g/mol. Its IUPAC name is 4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.
Molecular Properties
| Compound Name | 4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide |
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| PubChem CID | 12004373 |
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| Molecular Formula | C25H36N8O4 |
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| Molecular Weight | 512.62 g/mol |
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| Exact Mass | 512.29 |
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| IUPAC Name | 4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide |
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| SMILES | CC(C)Oc1ccc(NC(=O)N2CCN(c3ncnc(N)c3/C=N/OCCN3CCOCC3)CC2)cc1 |
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| InChI | InChI=1S/C25H36N8O4/c1-19(2)37-21-5-3-20(4-6-21)30-25(34)33-9-7-32(8-10-33)24-22(23(26)27-18-28-24)17-29-36-16-13-31-11-14-35-15-12-31/h3-6,17-19H,7-16H2,1-2H3,(H,30,34)(H2,26,27,28)/b29-17+ |
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| InChIKey | FLUUXEVOJPABTD-STBIYBPSSA-N |
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| XLogP | 1.88 |
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| TPSA | 130.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.62 |
| LogP ≤ 5 | 1.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (CID 12004373) is 4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is CC(C)Oc1ccc(NC(=O)N2CCN(c3ncnc(N)c3/C=N/OCCN3CCOCC3)CC2)cc1.
What is the InChIKey of 4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The InChIKey is FLUUXEVOJPABTD-STBIYBPSSA-N. The full InChI is InChI=1S/C25H36N8O4/c1-19(2)37-21-5-3-20(4-6-21)30-25(34)33-9-7-32(8-10-33)24-22(23(26)27-18-28-24)17-29-36-16-13-31-11-14-35-15-12-31/h3-6,17-19H,7-16H2,1-2H3,(H,30,34)(H2,26,27,28)/b29-17+.
What are the key properties of 4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide has a molecular weight of 512.62 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-[(E)-2-morpholin-4-ylethoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 12004373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).