About 4-[5-(ethoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
4-[5-(ethoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine (PubChem CID 126603583) has the molecular formula C27H34N4O4
and a molecular weight of 478.59 g/mol. Its IUPAC name is 4-[5-(ethoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine.
Molecular Properties
| Compound Name | 4-[5-(ethoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine |
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| PubChem CID | 126603583 |
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| Molecular Formula | C27H34N4O4 |
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| Molecular Weight | 478.59 g/mol |
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| Exact Mass | 478.26 |
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| IUPAC Name | 4-[5-(ethoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine |
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| SMILES | C=CCOCc1cc(Nc2nccc(-c3ccc(COCC)o3)n2)ccc1OCCN1CCCC1 |
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| InChI | InChI=1S/C27H34N4O4/c1-3-16-33-19-21-18-22(7-9-25(21)34-17-15-31-13-5-6-14-31)29-27-28-12-11-24(30-27)26-10-8-23(35-26)20-32-4-2/h3,7-12,18H,1,4-6,13-17,19-20H2,2H3,(H,28,29,30) |
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| InChIKey | GUQLJEOSCRREND-UHFFFAOYSA-N |
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| XLogP | 5.19 |
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| TPSA | 81.88 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 478.59 |
| LogP ≤ 5 | 5.19 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[5-(ethoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[5-(ethoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine (CID 126603583) is 4-[5-(ethoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(ethoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-(ethoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine is C=CCOCc1cc(Nc2nccc(-c3ccc(COCC)o3)n2)ccc1OCCN1CCCC1.
What is the InChIKey of 4-[5-(ethoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is GUQLJEOSCRREND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-3-16-33-19-21-18-22(7-9-25(21)34-17-15-31-13-5-6-14-31)29-27-28-12-11-24(30-27)26-10-8-23(35-26)20-32-4-2/h3,7-12,18H,1,4-6,13-17,19-20H2,2H3,(H,28,29,30).
What are the key properties of 4-[5-(ethoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine?
4-[5-(ethoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 478.59 g/mol, XLogP of 5.19, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(ethoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 126603583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).