About 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dipentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dipentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 16756648) has the molecular formula C34H64N8O4
and a molecular weight of 648.94 g/mol. Its IUPAC name is 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dipentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol.
Molecular Properties
| Compound Name | 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dipentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol |
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| PubChem CID | 16756648 |
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| Molecular Formula | C34H64N8O4 |
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| Molecular Weight | 648.94 g/mol |
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| Exact Mass | 648.51 |
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| IUPAC Name | 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dipentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol |
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| SMILES | CCCCCN(CCCCC)c1nc(N(CCO)CCO)nc2c(N(CCCCC)CCCCC)nc(N(CCO)CCO)nc12 |
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| InChI | InChI=1S/C34H64N8O4/c1-5-9-13-17-39(18-14-10-6-2)31-29-30(36-33(37-31)41(21-25-43)22-26-44)32(38-34(35-29)42(23-27-45)24-28-46)40(19-15-11-7-3)20-16-12-8-4/h43-46H,5-28H2,1-4H3 |
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| InChIKey | RGIFJDVLBSIITL-UHFFFAOYSA-N |
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| XLogP | 4.38 |
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| TPSA | 145.44 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 28 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 648.94 |
| LogP ≤ 5 | 4.38 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dipentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dipentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol (CID 16756648) is 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dipentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dipentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dipentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is CCCCCN(CCCCC)c1nc(N(CCO)CCO)nc2c(N(CCCCC)CCCCC)nc(N(CCO)CCO)nc12.
What is the InChIKey of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dipentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is RGIFJDVLBSIITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64N8O4/c1-5-9-13-17-39(18-14-10-6-2)31-29-30(36-33(37-31)41(21-25-43)22-26-44)32(38-34(35-29)42(23-27-45)24-28-46)40(19-15-11-7-3)20-16-12-8-4/h43-46H,5-28H2,1-4H3.
What are the key properties of 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dipentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol?
2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dipentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 648.94 g/mol, XLogP of 4.38, 28 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(dipentylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 16756648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).