About 1-[5-tert-butyl-2-(2-methylpyrimidin-5-yl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
1-[5-tert-butyl-2-(2-methylpyrimidin-5-yl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 10196777) has the molecular formula C36H38N6O2
and a molecular weight of 586.74 g/mol. Its IUPAC name is 1-[5-tert-butyl-2-(2-methylpyrimidin-5-yl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.
Molecular Properties
| Compound Name | 1-[5-tert-butyl-2-(2-methylpyrimidin-5-yl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea |
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| PubChem CID | 10196777 |
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| Molecular Formula | C36H38N6O2 |
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| Molecular Weight | 586.74 g/mol |
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| Exact Mass | 586.31 |
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| IUPAC Name | 1-[5-tert-butyl-2-(2-methylpyrimidin-5-yl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea |
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| SMILES | Cc1ncc(-c2ccc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cn1 |
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| InChI | InChI=1S/C36H38N6O2/c1-24-37-21-26(22-38-24)30-12-10-27(36(2,3)4)19-34(30)41-35(43)40-33-14-13-29(31-7-5-6-8-32(31)33)25-9-11-28(39-20-25)23-42-15-17-44-18-16-42/h5-14,19-22H,15-18,23H2,1-4H3,(H2,40,41,43) |
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| InChIKey | YTISFTRMFXFAKS-UHFFFAOYSA-N |
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| XLogP | 7.44 |
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| TPSA | 92.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 586.74 |
| LogP ≤ 5 | 7.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[5-tert-butyl-2-(2-methylpyrimidin-5-yl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The IUPAC name of 1-[5-tert-butyl-2-(2-methylpyrimidin-5-yl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 10196777) is 1-[5-tert-butyl-2-(2-methylpyrimidin-5-yl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.
What is the SMILES notation for 1-[5-tert-butyl-2-(2-methylpyrimidin-5-yl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The canonical SMILES for 1-[5-tert-butyl-2-(2-methylpyrimidin-5-yl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is Cc1ncc(-c2ccc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cn1.
What is the InChIKey of 1-[5-tert-butyl-2-(2-methylpyrimidin-5-yl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The InChIKey is YTISFTRMFXFAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O2/c1-24-37-21-26(22-38-24)30-12-10-27(36(2,3)4)19-34(30)41-35(43)40-33-14-13-29(31-7-5-6-8-32(31)33)25-9-11-28(39-20-25)23-42-15-17-44-18-16-42/h5-14,19-22H,15-18,23H2,1-4H3,(H2,40,41,43).
What are the key properties of 1-[5-tert-butyl-2-(2-methylpyrimidin-5-yl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
1-[5-tert-butyl-2-(2-methylpyrimidin-5-yl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 586.74 g/mol, XLogP of 7.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-2-(2-methylpyrimidin-5-yl)phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 10196777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).