About N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxoethyl]-1,3-oxazole-4-carboxamide
N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxoethyl]-1,3-oxazole-4-carboxamide (PubChem CID 156906468) has the molecular formula C32H35FN6O4
and a molecular weight of 586.67 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxoethyl]-1,3-oxazole-4-carboxamide.
Molecular Properties
| Compound Name | N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxoethyl]-1,3-oxazole-4-carboxamide |
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| PubChem CID | 156906468 |
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| Molecular Formula | C32H35FN6O4 |
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| Molecular Weight | 586.67 g/mol |
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| Exact Mass | 586.27 |
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| IUPAC Name | N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxoethyl]-1,3-oxazole-4-carboxamide |
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| SMILES | CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cnc(N3CCOCC3)nc2)cc1 |
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| InChI | InChI=1S/C32H35FN6O4/c1-32(2,3)24-7-9-26(10-8-24)39(30(41)27-20-43-21-37-27)28(29(40)34-12-11-22-5-4-6-25(33)17-22)23-18-35-31(36-19-23)38-13-15-42-16-14-38/h4-10,17-21,28H,11-16H2,1-3H3,(H,34,40) |
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| InChIKey | RGYWVSSTZLEKHT-UHFFFAOYSA-N |
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| XLogP | 4.48 |
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| TPSA | 113.69 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 586.67 |
| LogP ≤ 5 | 4.48 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxoethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxoethyl]-1,3-oxazole-4-carboxamide (CID 156906468) is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxoethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxoethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxoethyl]-1,3-oxazole-4-carboxamide is CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cnc(N3CCOCC3)nc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxoethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is RGYWVSSTZLEKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O4/c1-32(2,3)24-7-9-26(10-8-24)39(30(41)27-20-43-21-37-27)28(29(40)34-12-11-22-5-4-6-25(33)17-22)23-18-35-31(36-19-23)38-13-15-42-16-14-38/h4-10,17-21,28H,11-16H2,1-3H3,(H,34,40).
What are the key properties of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxoethyl]-1,3-oxazole-4-carboxamide?
N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxoethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 586.67 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2-morpholin-4-ylpyrimidin-5-yl)-2-oxoethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156906468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).