About 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile
3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile (PubChem CID 22618161) has the molecular formula C41H33N5O4
and a molecular weight of 659.75 g/mol. Its IUPAC name is 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile.
Molecular Properties
| Compound Name | 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile |
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| PubChem CID | 22618161 |
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| Molecular Formula | C41H33N5O4 |
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| Molecular Weight | 659.75 g/mol |
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| Exact Mass | 659.25 |
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| IUPAC Name | 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile |
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| SMILES | CN1CCN=C1c1cccc(Oc2cc(Oc3cc(C#N)ccc3OCc3ccccc3)nc(-c3ccc(OCc4ccccc4)cc3)n2)c1 |
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| InChI | InChI=1S/C41H33N5O4/c1-46-22-21-43-41(46)33-13-8-14-35(24-33)49-38-25-39(50-37-23-31(26-42)15-20-36(37)48-28-30-11-6-3-7-12-30)45-40(44-38)32-16-18-34(19-17-32)47-27-29-9-4-2-5-10-29/h2-20,23-25H,21-22,27-28H2,1H3 |
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| InChIKey | KHEMOHXCAHRYEG-UHFFFAOYSA-N |
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| XLogP | 8.45 |
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| TPSA | 102.09 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 659.75 |
| LogP ≤ 5 | 8.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile?
The IUPAC name of 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile (CID 22618161) is 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile.
What is the SMILES notation for 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile?
The canonical SMILES for 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile is CN1CCN=C1c1cccc(Oc2cc(Oc3cc(C#N)ccc3OCc3ccccc3)nc(-c3ccc(OCc4ccccc4)cc3)n2)c1.
What is the InChIKey of 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile?
The InChIKey is KHEMOHXCAHRYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33N5O4/c1-46-22-21-43-41(46)33-13-8-14-35(24-33)49-38-25-39(50-37-23-31(26-42)15-20-36(37)48-28-30-11-6-3-7-12-30)45-40(44-38)32-16-18-34(19-17-32)47-27-29-9-4-2-5-10-29/h2-20,23-25H,21-22,27-28H2,1H3.
What are the key properties of 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile?
3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile has a molecular weight of 659.75 g/mol, XLogP of 8.45, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile is sourced from PubChem (CID 22618161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).