About 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(2-methylphenyl)methoxy]pyridin-2-one
3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(2-methylphenyl)methoxy]pyridin-2-one (PubChem CID 67960461) has the molecular formula C27H26BrClN4O3
and a molecular weight of 569.89 g/mol. Its IUPAC name is 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(2-methylphenyl)methoxy]pyridin-2-one.
Molecular Properties
| Compound Name | 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(2-methylphenyl)methoxy]pyridin-2-one |
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| PubChem CID | 67960461 |
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| Molecular Formula | C27H26BrClN4O3 |
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| Molecular Weight | 569.89 g/mol |
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| Exact Mass | 568.09 |
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| IUPAC Name | 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(2-methylphenyl)methoxy]pyridin-2-one |
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| SMILES | Cc1ccccc1COc1cc(C)n(-c2cc(-c3nc(C(C)(C)O)ncc3C)ncc2Cl)c(=O)c1Br |
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| InChI | InChI=1S/C27H26BrClN4O3/c1-15-8-6-7-9-18(15)14-36-22-10-17(3)33(25(34)23(22)28)21-11-20(30-13-19(21)29)24-16(2)12-31-26(32-24)27(4,5)35/h6-13,35H,14H2,1-5H3 |
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| InChIKey | NIOJEAGEUJEPRG-UHFFFAOYSA-N |
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| XLogP | 5.84 |
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| TPSA | 90.13 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 569.89 |
| LogP ≤ 5 | 5.84 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(2-methylphenyl)methoxy]pyridin-2-one?
The IUPAC name of 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(2-methylphenyl)methoxy]pyridin-2-one (CID 67960461) is 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(2-methylphenyl)methoxy]pyridin-2-one.
What is the SMILES notation for 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(2-methylphenyl)methoxy]pyridin-2-one?
The canonical SMILES for 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(2-methylphenyl)methoxy]pyridin-2-one is Cc1ccccc1COc1cc(C)n(-c2cc(-c3nc(C(C)(C)O)ncc3C)ncc2Cl)c(=O)c1Br.
What is the InChIKey of 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(2-methylphenyl)methoxy]pyridin-2-one?
The InChIKey is NIOJEAGEUJEPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrClN4O3/c1-15-8-6-7-9-18(15)14-36-22-10-17(3)33(25(34)23(22)28)21-11-20(30-13-19(21)29)24-16(2)12-31-26(32-24)27(4,5)35/h6-13,35H,14H2,1-5H3.
What are the key properties of 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(2-methylphenyl)methoxy]pyridin-2-one?
3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(2-methylphenyl)methoxy]pyridin-2-one has a molecular weight of 569.89 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[5-chloro-2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-4-pyridinyl]-6-methyl-4-[(2-methylphenyl)methoxy]pyridin-2-one is sourced from PubChem (CID 67960461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).