About 2-methyl-5-(methylamino)phenol;1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde
2-methyl-5-(methylamino)phenol;1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde (PubChem CID 144691680) has the molecular formula C31H39N5O3
and a molecular weight of 529.69 g/mol. Its IUPAC name is 2-methyl-5-(methylamino)phenol;1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde.
Molecular Properties
| Compound Name | 2-methyl-5-(methylamino)phenol;1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde |
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| PubChem CID | 144691680 |
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| Molecular Formula | C31H39N5O3 |
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| Molecular Weight | 529.69 g/mol |
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| Exact Mass | 529.31 |
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| IUPAC Name | 2-methyl-5-(methylamino)phenol;1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde |
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| SMILES | CCCCCn1c(N2CCCC2C=O)cc(=O)n2cc(-c3ccc(C)cc3)nc12.CNc1ccc(C)c(O)c1 |
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| InChI | InChI=1S/C23H28N4O2.C8H11NO/c1-3-4-5-12-26-21(25-13-6-7-19(25)16-28)14-22(29)27-15-20(24-23(26)27)18-10-8-17(2)9-11-18;1-6-3-4-7(9-2)5-8(6)10/h8-11,14-16,19H,3-7,12-13H2,1-2H3;3-5,9-10H,1-2H3 |
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| InChIKey | RXLBSNCOQOWTGX-UHFFFAOYSA-N |
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| XLogP | 5.57 |
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| TPSA | 91.87 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 529.69 |
| LogP ≤ 5 | 5.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-methyl-5-(methylamino)phenol;1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde?
The IUPAC name of 2-methyl-5-(methylamino)phenol;1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde (CID 144691680) is 2-methyl-5-(methylamino)phenol;1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 2-methyl-5-(methylamino)phenol;1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for 2-methyl-5-(methylamino)phenol;1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde is CCCCCn1c(N2CCCC2C=O)cc(=O)n2cc(-c3ccc(C)cc3)nc12.CNc1ccc(C)c(O)c1.
What is the InChIKey of 2-methyl-5-(methylamino)phenol;1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde?
The InChIKey is RXLBSNCOQOWTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2.C8H11NO/c1-3-4-5-12-26-21(25-13-6-7-19(25)16-28)14-22(29)27-15-20(24-23(26)27)18-10-8-17(2)9-11-18;1-6-3-4-7(9-2)5-8(6)10/h8-11,14-16,19H,3-7,12-13H2,1-2H3;3-5,9-10H,1-2H3.
What are the key properties of 2-methyl-5-(methylamino)phenol;1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde?
2-methyl-5-(methylamino)phenol;1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde has a molecular weight of 529.69 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(methylamino)phenol;1-[2-(4-methylphenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 144691680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).