About 1-[[4-[bis(1-hydroxyethyl)amino]-6-[1-hydroxyethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]ethanol
1-[[4-[bis(1-hydroxyethyl)amino]-6-[1-hydroxyethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]ethanol (PubChem CID 155616901) has the molecular formula C15H30N6O6
and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-[[4-[bis(1-hydroxyethyl)amino]-6-[1-hydroxyethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]ethanol.
Molecular Properties
| Compound Name | 1-[[4-[bis(1-hydroxyethyl)amino]-6-[1-hydroxyethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]ethanol |
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| PubChem CID | 155616901 |
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| Molecular Formula | C15H30N6O6 |
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| Molecular Weight | 390.44 g/mol |
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| Exact Mass | 390.22 |
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| IUPAC Name | 1-[[4-[bis(1-hydroxyethyl)amino]-6-[1-hydroxyethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]ethanol |
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| SMILES | COCN(c1nc(N(COC)C(C)O)nc(N(C(C)O)C(C)O)n1)C(C)O |
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| InChI | InChI=1S/C15H30N6O6/c1-9(22)19(7-26-5)13-16-14(20(8-27-6)10(2)23)18-15(17-13)21(11(3)24)12(4)25/h9-12,22-25H,7-8H2,1-6H3 |
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| InChIKey | TVQQPZQVAASMMP-UHFFFAOYSA-N |
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| XLogP | -1.15 |
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| TPSA | 147.77 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 390.44 |
| LogP ≤ 5 | -1.15 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[[4-[bis(1-hydroxyethyl)amino]-6-[1-hydroxyethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]ethanol?
The IUPAC name of 1-[[4-[bis(1-hydroxyethyl)amino]-6-[1-hydroxyethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]ethanol (CID 155616901) is 1-[[4-[bis(1-hydroxyethyl)amino]-6-[1-hydroxyethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]ethanol.
What is the SMILES notation for 1-[[4-[bis(1-hydroxyethyl)amino]-6-[1-hydroxyethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]ethanol?
The canonical SMILES for 1-[[4-[bis(1-hydroxyethyl)amino]-6-[1-hydroxyethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]ethanol is COCN(c1nc(N(COC)C(C)O)nc(N(C(C)O)C(C)O)n1)C(C)O.
What is the InChIKey of 1-[[4-[bis(1-hydroxyethyl)amino]-6-[1-hydroxyethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]ethanol?
The InChIKey is TVQQPZQVAASMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N6O6/c1-9(22)19(7-26-5)13-16-14(20(8-27-6)10(2)23)18-15(17-13)21(11(3)24)12(4)25/h9-12,22-25H,7-8H2,1-6H3.
What are the key properties of 1-[[4-[bis(1-hydroxyethyl)amino]-6-[1-hydroxyethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]ethanol?
1-[[4-[bis(1-hydroxyethyl)amino]-6-[1-hydroxyethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]ethanol has a molecular weight of 390.44 g/mol, XLogP of -1.15, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[bis(1-hydroxyethyl)amino]-6-[1-hydroxyethyl(methoxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]ethanol is sourced from PubChem (CID 155616901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).