About N-[(Z)-2-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine
N-[(Z)-2-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine (PubChem CID 139358506) has the molecular formula C19H21F3N6O
and a molecular weight of 406.41 g/mol. Its IUPAC name is N-[(Z)-2-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine.
Molecular Properties
| Compound Name | N-[(Z)-2-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine |
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| PubChem CID | 139358506 |
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| Molecular Formula | C19H21F3N6O |
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| Molecular Weight | 406.41 g/mol |
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| Exact Mass | 406.17 |
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| IUPAC Name | N-[(Z)-2-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine |
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| SMILES | C=N/C=C(/c1nccc(N2CCCC3(COC3)C2)n1)N1C=C(C(F)(F)F)N=CC1 |
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| InChI | InChI=1S/C19H21F3N6O/c1-23-9-14(27-8-6-24-15(10-27)19(20,21)22)17-25-5-3-16(26-17)28-7-2-4-18(11-28)12-29-13-18/h3,5-6,9-10H,1-2,4,7-8,11-13H2/b14-9- |
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| InChIKey | VCYVQYSRERIKGX-ZROIWOOFSA-N |
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| XLogP | 2.88 |
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| TPSA | 66.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 406.41 |
| LogP ≤ 5 | 2.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Analyze N-[(Z)-2-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[(Z)-2-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine?
The IUPAC name of N-[(Z)-2-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine (CID 139358506) is N-[(Z)-2-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine.
What is the SMILES notation for N-[(Z)-2-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine?
The canonical SMILES for N-[(Z)-2-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine is C=N/C=C(/c1nccc(N2CCCC3(COC3)C2)n1)N1C=C(C(F)(F)F)N=CC1.
What is the InChIKey of N-[(Z)-2-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine?
The InChIKey is VCYVQYSRERIKGX-ZROIWOOFSA-N. The full InChI is InChI=1S/C19H21F3N6O/c1-23-9-14(27-8-6-24-15(10-27)19(20,21)22)17-25-5-3-16(26-17)28-7-2-4-18(11-28)12-29-13-18/h3,5-6,9-10H,1-2,4,7-8,11-13H2/b14-9-.
What are the key properties of N-[(Z)-2-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine?
N-[(Z)-2-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine has a molecular weight of 406.41 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]-2-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]methanimine is sourced from PubChem (CID 139358506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).