About ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate
ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 53476696) has the molecular formula C25H27FN8O3
and a molecular weight of 506.54 g/mol. Its IUPAC name is ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate.
Molecular Properties
| Compound Name | ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate |
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| PubChem CID | 53476696 |
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| Molecular Formula | C25H27FN8O3 |
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| Molecular Weight | 506.54 g/mol |
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| Exact Mass | 506.22 |
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| IUPAC Name | ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate |
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| SMILES | CCOC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(NCCN4CCOCC4)nc3)cc2[nH]1 |
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| InChI | InChI=1S/C25H27FN8O3/c1-2-37-25(35)33-24-31-20-13-16(12-18(22(20)32-24)21-19(26)4-3-5-27-21)17-14-29-23(30-15-17)28-6-7-34-8-10-36-11-9-34/h3-5,12-15H,2,6-11H2,1H3,(H,28,29,30)(H2,31,32,33,35) |
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| InChIKey | ZOFAKJWBXYNFIG-UHFFFAOYSA-N |
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| XLogP | 3.53 |
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| TPSA | 130.18 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 506.54 |
| LogP ≤ 5 | 3.53 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate (CID 53476696) is ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate is CCOC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(NCCN4CCOCC4)nc3)cc2[nH]1.
What is the InChIKey of ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is ZOFAKJWBXYNFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O3/c1-2-37-25(35)33-24-31-20-13-16(12-18(22(20)32-24)21-19(26)4-3-5-27-21)17-14-29-23(30-15-17)28-6-7-34-8-10-36-11-9-34/h3-5,12-15H,2,6-11H2,1H3,(H,28,29,30)(H2,31,32,33,35).
What are the key properties of ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate?
ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 506.54 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 53476696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).