About N-[4-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
N-[4-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 164609180) has the molecular formula C28H25FN6O5
and a molecular weight of 544.54 g/mol. Its IUPAC name is N-[4-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | N-[4-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide |
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| PubChem CID | 164609180 |
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| Molecular Formula | C28H25FN6O5 |
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| Molecular Weight | 544.54 g/mol |
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| Exact Mass | 544.19 |
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| IUPAC Name | N-[4-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide |
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| SMILES | CC(C)n1cc(C(=O)Nc2ccc(Oc3cc(NC(=O)C4CC4)ncn3)cc2)c(=O)n(-c2ccc(F)cc2)c1=O |
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| InChI | InChI=1S/C28H25FN6O5/c1-16(2)34-14-22(27(38)35(28(34)39)20-9-5-18(29)6-10-20)26(37)32-19-7-11-21(12-8-19)40-24-13-23(30-15-31-24)33-25(36)17-3-4-17/h5-17H,3-4H2,1-2H3,(H,32,37)(H,30,31,33,36) |
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| InChIKey | NKPMZIRBMWWISL-UHFFFAOYSA-N |
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| XLogP | 3.90 |
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| TPSA | 137.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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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 | 544.54 |
| LogP ≤ 5 | 3.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[4-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (CID 164609180) is N-[4-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[4-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is CC(C)n1cc(C(=O)Nc2ccc(Oc3cc(NC(=O)C4CC4)ncn3)cc2)c(=O)n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of N-[4-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is NKPMZIRBMWWISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O5/c1-16(2)34-14-22(27(38)35(28(34)39)20-9-5-18(29)6-10-20)26(37)32-19-7-11-21(12-8-19)40-24-13-23(30-15-31-24)33-25(36)17-3-4-17/h5-17H,3-4H2,1-2H3,(H,32,37)(H,30,31,33,36).
What are the key properties of N-[4-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
N-[4-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 544.54 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 164609180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).