About 6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine
6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine (PubChem CID 143340878) has the molecular formula C22H40N6OS
and a molecular weight of 436.67 g/mol. Its IUPAC name is 6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine.
Molecular Properties
| Compound Name | 6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine |
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| PubChem CID | 143340878 |
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| Molecular Formula | C22H40N6OS |
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| Molecular Weight | 436.67 g/mol |
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| Exact Mass | 436.30 |
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| IUPAC Name | 6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine |
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| SMILES | CC/C=C(/N/N=C/c1cc(N(CCC)CCC)nc(OCCNC)n1)SC(C)CC |
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| InChI | InChI=1S/C22H40N6OS/c1-7-11-21(30-18(5)10-4)27-24-17-19-16-20(28(13-8-2)14-9-3)26-22(25-19)29-15-12-23-6/h11,16-18,23,27H,7-10,12-15H2,1-6H3/b21-11-,24-17+ |
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| InChIKey | IDGNBUIBJIHXDR-RVKPODDISA-N |
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| XLogP | 4.41 |
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| TPSA | 74.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 16 |
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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 | 436.67 |
| LogP ≤ 5 | 4.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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 6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine?
The IUPAC name of 6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine (CID 143340878) is 6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine.
What is the SMILES notation for 6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine?
The canonical SMILES for 6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine is CC/C=C(/N/N=C/c1cc(N(CCC)CCC)nc(OCCNC)n1)SC(C)CC.
What is the InChIKey of 6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine?
The InChIKey is IDGNBUIBJIHXDR-RVKPODDISA-N. The full InChI is InChI=1S/C22H40N6OS/c1-7-11-21(30-18(5)10-4)27-24-17-19-16-20(28(13-8-2)14-9-3)26-22(25-19)29-15-12-23-6/h11,16-18,23,27H,7-10,12-15H2,1-6H3/b21-11-,24-17+.
What are the key properties of 6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine?
6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine has a molecular weight of 436.67 g/mol, XLogP of 4.41, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-[[(Z)-1-butan-2-ylsulfanylbut-1-enyl]hydrazinylidene]methyl]-2-[2-(methylamino)ethoxy]-N,N-dipropylpyrimidin-4-amine is sourced from PubChem (CID 143340878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).