About N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-[(1E)-3-methoxy-2-methylbuta-1,3-dienyl]ethanimidamide
N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-[(1E)-3-methoxy-2-methylbuta-1,3-dienyl]ethanimidamide (PubChem CID 118687413) has the molecular formula C19H30N6O2
and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-[(1E)-3-methoxy-2-methylbuta-1,3-dienyl]ethanimidamide.
Molecular Properties
| Compound Name | N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-[(1E)-3-methoxy-2-methylbuta-1,3-dienyl]ethanimidamide |
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| PubChem CID | 118687413 |
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| Molecular Formula | C19H30N6O2 |
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| Molecular Weight | 374.49 g/mol |
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| Exact Mass | 374.24 |
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| IUPAC Name | N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-[(1E)-3-methoxy-2-methylbuta-1,3-dienyl]ethanimidamide |
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| SMILES | C=C(OC)/C(C)=C/N=C(\C)Nc1cc(N2CCN(CCO)CC2)nc(C)n1 |
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| InChI | InChI=1S/C19H30N6O2/c1-14(15(2)27-5)13-20-16(3)21-18-12-19(23-17(4)22-18)25-8-6-24(7-9-25)10-11-26/h12-13,26H,2,6-11H2,1,3-5H3,(H,20,21,22,23)/b14-13+ |
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| InChIKey | FLDVWZFHNLOCHQ-BUHFOSPRSA-N |
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| XLogP | 1.79 |
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| TPSA | 86.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 27 |
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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 | 374.49 |
| LogP ≤ 5 | 1.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-[(1E)-3-methoxy-2-methylbuta-1,3-dienyl]ethanimidamide?
The IUPAC name of N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-[(1E)-3-methoxy-2-methylbuta-1,3-dienyl]ethanimidamide (CID 118687413) is N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-[(1E)-3-methoxy-2-methylbuta-1,3-dienyl]ethanimidamide.
What is the SMILES notation for N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-[(1E)-3-methoxy-2-methylbuta-1,3-dienyl]ethanimidamide?
The canonical SMILES for N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-[(1E)-3-methoxy-2-methylbuta-1,3-dienyl]ethanimidamide is C=C(OC)/C(C)=C/N=C(\C)Nc1cc(N2CCN(CCO)CC2)nc(C)n1.
What is the InChIKey of N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-[(1E)-3-methoxy-2-methylbuta-1,3-dienyl]ethanimidamide?
The InChIKey is FLDVWZFHNLOCHQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C19H30N6O2/c1-14(15(2)27-5)13-20-16(3)21-18-12-19(23-17(4)22-18)25-8-6-24(7-9-25)10-11-26/h12-13,26H,2,6-11H2,1,3-5H3,(H,20,21,22,23)/b14-13+.
What are the key properties of N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-[(1E)-3-methoxy-2-methylbuta-1,3-dienyl]ethanimidamide?
N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-[(1E)-3-methoxy-2-methylbuta-1,3-dienyl]ethanimidamide has a molecular weight of 374.49 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-[(1E)-3-methoxy-2-methylbuta-1,3-dienyl]ethanimidamide is sourced from PubChem (CID 118687413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).