About 2-[4-(dimethylamino)-2-[[4-[(2-phenoxyacetyl)amino]phenyl]methyl]-6-(3-propoxypropyl)pyrimidin-5-yl]acetic acid
2-[4-(dimethylamino)-2-[[4-[(2-phenoxyacetyl)amino]phenyl]methyl]-6-(3-propoxypropyl)pyrimidin-5-yl]acetic acid (PubChem CID 70856783) has the molecular formula C29H36N4O5
and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2-[[4-[(2-phenoxyacetyl)amino]phenyl]methyl]-6-(3-propoxypropyl)pyrimidin-5-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[4-(dimethylamino)-2-[[4-[(2-phenoxyacetyl)amino]phenyl]methyl]-6-(3-propoxypropyl)pyrimidin-5-yl]acetic acid |
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| PubChem CID | 70856783 |
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| Molecular Formula | C29H36N4O5 |
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| Molecular Weight | 520.63 g/mol |
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| Exact Mass | 520.27 |
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| IUPAC Name | 2-[4-(dimethylamino)-2-[[4-[(2-phenoxyacetyl)amino]phenyl]methyl]-6-(3-propoxypropyl)pyrimidin-5-yl]acetic acid |
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| SMILES | CCCOCCCc1nc(Cc2ccc(NC(=O)COc3ccccc3)cc2)nc(N(C)C)c1CC(=O)O |
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| InChI | InChI=1S/C29H36N4O5/c1-4-16-37-17-8-11-25-24(19-28(35)36)29(33(2)3)32-26(31-25)18-21-12-14-22(15-13-21)30-27(34)20-38-23-9-6-5-7-10-23/h5-7,9-10,12-15H,4,8,11,16-20H2,1-3H3,(H,30,34)(H,35,36) |
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| InChIKey | KLISCAWSSNIDBD-UHFFFAOYSA-N |
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| XLogP | 4.14 |
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| TPSA | 113.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 520.63 |
| LogP ≤ 5 | 4.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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-[4-(dimethylamino)-2-[[4-[(2-phenoxyacetyl)amino]phenyl]methyl]-6-(3-propoxypropyl)pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-(dimethylamino)-2-[[4-[(2-phenoxyacetyl)amino]phenyl]methyl]-6-(3-propoxypropyl)pyrimidin-5-yl]acetic acid (CID 70856783) is 2-[4-(dimethylamino)-2-[[4-[(2-phenoxyacetyl)amino]phenyl]methyl]-6-(3-propoxypropyl)pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(dimethylamino)-2-[[4-[(2-phenoxyacetyl)amino]phenyl]methyl]-6-(3-propoxypropyl)pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-(dimethylamino)-2-[[4-[(2-phenoxyacetyl)amino]phenyl]methyl]-6-(3-propoxypropyl)pyrimidin-5-yl]acetic acid is CCCOCCCc1nc(Cc2ccc(NC(=O)COc3ccccc3)cc2)nc(N(C)C)c1CC(=O)O.
What is the InChIKey of 2-[4-(dimethylamino)-2-[[4-[(2-phenoxyacetyl)amino]phenyl]methyl]-6-(3-propoxypropyl)pyrimidin-5-yl]acetic acid?
The InChIKey is KLISCAWSSNIDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-4-16-37-17-8-11-25-24(19-28(35)36)29(33(2)3)32-26(31-25)18-21-12-14-22(15-13-21)30-27(34)20-38-23-9-6-5-7-10-23/h5-7,9-10,12-15H,4,8,11,16-20H2,1-3H3,(H,30,34)(H,35,36).
What are the key properties of 2-[4-(dimethylamino)-2-[[4-[(2-phenoxyacetyl)amino]phenyl]methyl]-6-(3-propoxypropyl)pyrimidin-5-yl]acetic acid?
2-[4-(dimethylamino)-2-[[4-[(2-phenoxyacetyl)amino]phenyl]methyl]-6-(3-propoxypropyl)pyrimidin-5-yl]acetic acid has a molecular weight of 520.63 g/mol, XLogP of 4.14, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-2-[[4-[(2-phenoxyacetyl)amino]phenyl]methyl]-6-(3-propoxypropyl)pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 70856783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).