About 5-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylpyrimidin-4-one
5-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylpyrimidin-4-one (PubChem CID 170055764) has the molecular formula C25H24BrN5O3
and a molecular weight of 522.40 g/mol. Its IUPAC name is 5-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylpyrimidin-4-one.
Molecular Properties
| Compound Name | 5-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylpyrimidin-4-one |
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| PubChem CID | 170055764 |
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| Molecular Formula | C25H24BrN5O3 |
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| Molecular Weight | 522.40 g/mol |
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| Exact Mass | 521.11 |
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| IUPAC Name | 5-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylpyrimidin-4-one |
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| SMILES | COC[C@H]1CCCN1c1ncc(-c2ccc3cc(Oc4ccnc(Br)c4)ccc3n2)c(=O)n1C |
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| InChI | InChI=1S/C25H24BrN5O3/c1-30-24(32)20(14-28-25(30)31-11-3-4-17(31)15-33-2)22-7-5-16-12-18(6-8-21(16)29-22)34-19-9-10-27-23(26)13-19/h5-10,12-14,17H,3-4,11,15H2,1-2H3/t17-/m1/s1 |
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| InChIKey | WHOSZFXUWRPHDU-QGZVFWFLSA-N |
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| XLogP | 4.56 |
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| TPSA | 82.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 522.40 |
| LogP ≤ 5 | 4.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylpyrimidin-4-one?
The IUPAC name of 5-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylpyrimidin-4-one (CID 170055764) is 5-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 5-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylpyrimidin-4-one?
The canonical SMILES for 5-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylpyrimidin-4-one is COC[C@H]1CCCN1c1ncc(-c2ccc3cc(Oc4ccnc(Br)c4)ccc3n2)c(=O)n1C.
What is the InChIKey of 5-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylpyrimidin-4-one?
The InChIKey is WHOSZFXUWRPHDU-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H24BrN5O3/c1-30-24(32)20(14-28-25(30)31-11-3-4-17(31)15-33-2)22-7-5-16-12-18(6-8-21(16)29-22)34-19-9-10-27-23(26)13-19/h5-10,12-14,17H,3-4,11,15H2,1-2H3/t17-/m1/s1.
What are the key properties of 5-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylpyrimidin-4-one?
5-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylpyrimidin-4-one has a molecular weight of 522.40 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(2-bromo-4-pyridinyl)oxy]quinolin-2-yl]-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 170055764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).