About [6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide;N-methylethanimine
[6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide;N-methylethanimine (PubChem CID 142996616) has the molecular formula C21H29FN8
and a molecular weight of 412.52 g/mol. Its IUPAC name is [6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide;N-methylethanimine.
Molecular Properties
| Compound Name | [6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide;N-methylethanimine |
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| PubChem CID | 142996616 |
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| Molecular Formula | C21H29FN8 |
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| Molecular Weight | 412.52 g/mol |
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| Exact Mass | 412.25 |
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| IUPAC Name | [6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide;N-methylethanimine |
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| SMILES | C/C=N/C.CN(C#N)N1C=NC(Cn2ccnc2CC/C=C/C#N)=C(CCCF)C1 |
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| InChI | InChI=1S/C18H22FN7.C3H7N/c1-24(14-21)26-12-16(6-5-8-19)17(23-15-26)13-25-11-10-22-18(25)7-3-2-4-9-20;1-3-4-2/h2,4,10-11,15H,3,5-8,12-13H2,1H3;3H,1-2H3/b4-2+;4-3+ |
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| InChIKey | PBOZGDIJIPYTDE-DYTBUHDRSA-N |
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| XLogP | 3.28 |
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| TPSA | 96.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 30 |
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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 | 412.52 |
| LogP ≤ 5 | 3.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Analyze [6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide;N-methylethanimine with MolForge
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Frequently Asked Questions
What is the IUPAC name of [6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide;N-methylethanimine?
The IUPAC name of [6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide;N-methylethanimine (CID 142996616) is [6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide;N-methylethanimine.
What is the SMILES notation for [6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide;N-methylethanimine?
The canonical SMILES for [6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide;N-methylethanimine is C/C=N/C.CN(C#N)N1C=NC(Cn2ccnc2CC/C=C/C#N)=C(CCCF)C1.
What is the InChIKey of [6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide;N-methylethanimine?
The InChIKey is PBOZGDIJIPYTDE-DYTBUHDRSA-N. The full InChI is InChI=1S/C18H22FN7.C3H7N/c1-24(14-21)26-12-16(6-5-8-19)17(23-15-26)13-25-11-10-22-18(25)7-3-2-4-9-20;1-3-4-2/h2,4,10-11,15H,3,5-8,12-13H2,1H3;3H,1-2H3/b4-2+;4-3+.
What are the key properties of [6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide;N-methylethanimine?
[6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide;N-methylethanimine has a molecular weight of 412.52 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide;N-methylethanimine is sourced from PubChem (CID 142996616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).