About 3-[5-amino-4-(benzylamino)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-2-yl]oxy-4-phenylmethoxybenzonitrile
3-[5-amino-4-(benzylamino)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-2-yl]oxy-4-phenylmethoxybenzonitrile (PubChem CID 18916887) has the molecular formula C35H31N7O3
and a molecular weight of 597.68 g/mol. Its IUPAC name is 3-[5-amino-4-(benzylamino)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-2-yl]oxy-4-phenylmethoxybenzonitrile.
Molecular Properties
| Compound Name | 3-[5-amino-4-(benzylamino)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-2-yl]oxy-4-phenylmethoxybenzonitrile |
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| PubChem CID | 18916887 |
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| Molecular Formula | C35H31N7O3 |
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| Molecular Weight | 597.68 g/mol |
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| Exact Mass | 597.25 |
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| IUPAC Name | 3-[5-amino-4-(benzylamino)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-2-yl]oxy-4-phenylmethoxybenzonitrile |
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| SMILES | CN1CCN=C1c1cccc(Oc2nc(Oc3cc(C#N)ccc3OCc3ccccc3)nc(NCc3ccccc3)c2N)c1 |
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| InChI | InChI=1S/C35H31N7O3/c1-42-18-17-38-33(42)27-13-8-14-28(20-27)44-34-31(37)32(39-22-24-9-4-2-5-10-24)40-35(41-34)45-30-19-26(21-36)15-16-29(30)43-23-25-11-6-3-7-12-25/h2-16,19-20H,17-18,22-23,37H2,1H3,(H,39,40,41) |
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| InChIKey | WIALUHGMIOZUND-UHFFFAOYSA-N |
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| XLogP | 6.40 |
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| TPSA | 130.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 597.68 |
| LogP ≤ 5 | 6.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 3-[5-amino-4-(benzylamino)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-2-yl]oxy-4-phenylmethoxybenzonitrile?
The IUPAC name of 3-[5-amino-4-(benzylamino)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-2-yl]oxy-4-phenylmethoxybenzonitrile (CID 18916887) is 3-[5-amino-4-(benzylamino)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-2-yl]oxy-4-phenylmethoxybenzonitrile.
What is the SMILES notation for 3-[5-amino-4-(benzylamino)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-2-yl]oxy-4-phenylmethoxybenzonitrile?
The canonical SMILES for 3-[5-amino-4-(benzylamino)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-2-yl]oxy-4-phenylmethoxybenzonitrile is CN1CCN=C1c1cccc(Oc2nc(Oc3cc(C#N)ccc3OCc3ccccc3)nc(NCc3ccccc3)c2N)c1.
What is the InChIKey of 3-[5-amino-4-(benzylamino)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-2-yl]oxy-4-phenylmethoxybenzonitrile?
The InChIKey is WIALUHGMIOZUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N7O3/c1-42-18-17-38-33(42)27-13-8-14-28(20-27)44-34-31(37)32(39-22-24-9-4-2-5-10-24)40-35(41-34)45-30-19-26(21-36)15-16-29(30)43-23-25-11-6-3-7-12-25/h2-16,19-20H,17-18,22-23,37H2,1H3,(H,39,40,41).
What are the key properties of 3-[5-amino-4-(benzylamino)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-2-yl]oxy-4-phenylmethoxybenzonitrile?
3-[5-amino-4-(benzylamino)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-2-yl]oxy-4-phenylmethoxybenzonitrile has a molecular weight of 597.68 g/mol, XLogP of 6.40, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-4-(benzylamino)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-2-yl]oxy-4-phenylmethoxybenzonitrile is sourced from PubChem (CID 18916887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).