About N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methoxypyrimidin-5-yl)-2-oxoethyl]-1,3-oxazole-4-carboxamide
N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methoxypyrimidin-5-yl)-2-oxoethyl]-1,3-oxazole-4-carboxamide (PubChem CID 156906472) has the molecular formula C29H30FN5O4
and a molecular weight of 531.59 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methoxypyrimidin-5-yl)-2-oxoethyl]-1,3-oxazole-4-carboxamide.
Molecular Properties
| Compound Name | N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methoxypyrimidin-5-yl)-2-oxoethyl]-1,3-oxazole-4-carboxamide |
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| PubChem CID | 156906472 |
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| Molecular Formula | C29H30FN5O4 |
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| Molecular Weight | 531.59 g/mol |
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| Exact Mass | 531.23 |
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| IUPAC Name | N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methoxypyrimidin-5-yl)-2-oxoethyl]-1,3-oxazole-4-carboxamide |
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| SMILES | COc1ncncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1 |
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| InChI | InChI=1S/C29H30FN5O4/c1-29(2,3)20-8-10-22(11-9-20)35(28(37)24-16-39-18-34-24)25(23-15-31-17-33-27(23)38-4)26(36)32-13-12-19-6-5-7-21(30)14-19/h5-11,14-18,25H,12-13H2,1-4H3,(H,32,36) |
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| InChIKey | HJRRRJUDFMAQRX-UHFFFAOYSA-N |
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| XLogP | 4.66 |
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| TPSA | 110.45 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.59 |
| LogP ≤ 5 | 4.66 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methoxypyrimidin-5-yl)-2-oxoethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methoxypyrimidin-5-yl)-2-oxoethyl]-1,3-oxazole-4-carboxamide (CID 156906472) is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methoxypyrimidin-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-(4-methoxypyrimidin-5-yl)-2-oxoethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methoxypyrimidin-5-yl)-2-oxoethyl]-1,3-oxazole-4-carboxamide is COc1ncncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methoxypyrimidin-5-yl)-2-oxoethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is HJRRRJUDFMAQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O4/c1-29(2,3)20-8-10-22(11-9-20)35(28(37)24-16-39-18-34-24)25(23-15-31-17-33-27(23)38-4)26(36)32-13-12-19-6-5-7-21(30)14-19/h5-11,14-18,25H,12-13H2,1-4H3,(H,32,36).
What are the key properties of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methoxypyrimidin-5-yl)-2-oxoethyl]-1,3-oxazole-4-carboxamide?
N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methoxypyrimidin-5-yl)-2-oxoethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 531.59 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methoxypyrimidin-5-yl)-2-oxoethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156906472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).