About 3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate
3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate (PubChem CID 167401022) has the molecular formula C29H33N5O6
and a molecular weight of 547.61 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate.
Molecular Properties
| Compound Name | 3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate |
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| PubChem CID | 167401022 |
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| Molecular Formula | C29H33N5O6 |
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| Molecular Weight | 547.61 g/mol |
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| Exact Mass | 547.24 |
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| IUPAC Name | 3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate |
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| SMILES | COc1ccc(-c2ccnc(/C=C(\N)C(=O)Nc3ccc(C(=O)OCCCN4CCOCC4)cc3)n2)cc1OC |
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| InChI | InChI=1S/C29H33N5O6/c1-37-25-9-6-21(18-26(25)38-2)24-10-11-31-27(33-24)19-23(30)28(35)32-22-7-4-20(5-8-22)29(36)40-15-3-12-34-13-16-39-17-14-34/h4-11,18-19H,3,12-17,30H2,1-2H3,(H,32,35)/b23-19- |
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| InChIKey | AXGFVYDGOZNJDR-NMWGTECJSA-N |
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| XLogP | 2.98 |
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| TPSA | 138.13 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 547.61 |
| LogP ≤ 5 | 2.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate?
The IUPAC name of 3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate (CID 167401022) is 3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for 3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate?
The canonical SMILES for 3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate is COc1ccc(-c2ccnc(/C=C(\N)C(=O)Nc3ccc(C(=O)OCCCN4CCOCC4)cc3)n2)cc1OC.
What is the InChIKey of 3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate?
The InChIKey is AXGFVYDGOZNJDR-NMWGTECJSA-N. The full InChI is InChI=1S/C29H33N5O6/c1-37-25-9-6-21(18-26(25)38-2)24-10-11-31-27(33-24)19-23(30)28(35)32-22-7-4-20(5-8-22)29(36)40-15-3-12-34-13-16-39-17-14-34/h4-11,18-19H,3,12-17,30H2,1-2H3,(H,32,35)/b23-19-.
What are the key properties of 3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate?
3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate has a molecular weight of 547.61 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 167401022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).