About 2-[4-[3-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxypropoxy]phenyl]ethylazanium
2-[4-[3-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxypropoxy]phenyl]ethylazanium (PubChem CID 140936874) has the molecular formula C32H35N4O3+
and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-[4-[3-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxypropoxy]phenyl]ethylazanium.
Molecular Properties
| Compound Name | 2-[4-[3-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxypropoxy]phenyl]ethylazanium |
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| PubChem CID | 140936874 |
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| Molecular Formula | C32H35N4O3+ |
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| Molecular Weight | 523.66 g/mol |
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| Exact Mass | 523.27 |
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| IUPAC Name | 2-[4-[3-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxypropoxy]phenyl]ethylazanium |
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| SMILES | C=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)OCCCOc2ccc(CC[NH3+])cc2)cc1 |
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| InChI | InChI=1S/C32H34N4O3/c1-3-8-29-23(2)34-30(25-9-5-4-6-10-25)36-31(29)35-27-15-13-26(14-16-27)32(37)39-22-7-21-38-28-17-11-24(12-18-28)19-20-33/h3-6,9-18H,1,7-8,19-22,33H2,2H3,(H,34,35,36)/p+1 |
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| InChIKey | QOYPADDBEANVII-UHFFFAOYSA-O |
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| XLogP | 5.33 |
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| TPSA | 100.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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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 | 523.66 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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 2-[4-[3-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxypropoxy]phenyl]ethylazanium?
The IUPAC name of 2-[4-[3-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxypropoxy]phenyl]ethylazanium (CID 140936874) is 2-[4-[3-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxypropoxy]phenyl]ethylazanium.
What is the SMILES notation for 2-[4-[3-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxypropoxy]phenyl]ethylazanium?
The canonical SMILES for 2-[4-[3-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxypropoxy]phenyl]ethylazanium is C=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)OCCCOc2ccc(CC[NH3+])cc2)cc1.
What is the InChIKey of 2-[4-[3-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxypropoxy]phenyl]ethylazanium?
The InChIKey is QOYPADDBEANVII-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H34N4O3/c1-3-8-29-23(2)34-30(25-9-5-4-6-10-25)36-31(29)35-27-15-13-26(14-16-27)32(37)39-22-7-21-38-28-17-11-24(12-18-28)19-20-33/h3-6,9-18H,1,7-8,19-22,33H2,2H3,(H,34,35,36)/p+1.
What are the key properties of 2-[4-[3-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxypropoxy]phenyl]ethylazanium?
2-[4-[3-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxypropoxy]phenyl]ethylazanium has a molecular weight of 523.66 g/mol, XLogP of 5.33, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxypropoxy]phenyl]ethylazanium is sourced from PubChem (CID 140936874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).