About 1-bromo-2-(2-bromoethoxy)ethane;2-(2-methylpyrimidin-5-yl)acetonitrile;4-(2-methylpyrimidin-5-yl)oxane-4-carbonitrile
1-bromo-2-(2-bromoethoxy)ethane;2-(2-methylpyrimidin-5-yl)acetonitrile;4-(2-methylpyrimidin-5-yl)oxane-4-carbonitrile (PubChem CID 159321724) has the molecular formula C22H28Br2N6O2
and a molecular weight of 568.31 g/mol. Its IUPAC name is 1-bromo-2-(2-bromoethoxy)ethane;2-(2-methylpyrimidin-5-yl)acetonitrile;4-(2-methylpyrimidin-5-yl)oxane-4-carbonitrile.
Molecular Properties
| Compound Name | 1-bromo-2-(2-bromoethoxy)ethane;2-(2-methylpyrimidin-5-yl)acetonitrile;4-(2-methylpyrimidin-5-yl)oxane-4-carbonitrile |
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| PubChem CID | 159321724 |
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| Molecular Formula | C22H28Br2N6O2 |
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| Molecular Weight | 568.31 g/mol |
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| Exact Mass | 566.06 |
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| IUPAC Name | 1-bromo-2-(2-bromoethoxy)ethane;2-(2-methylpyrimidin-5-yl)acetonitrile;4-(2-methylpyrimidin-5-yl)oxane-4-carbonitrile |
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| SMILES | BrCCOCCBr.Cc1ncc(C2(C#N)CCOCC2)cn1.Cc1ncc(CC#N)cn1 |
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| InChI | InChI=1S/C11H13N3O.C7H7N3.C4H8Br2O/c1-9-13-6-10(7-14-9)11(8-12)2-4-15-5-3-11;1-6-9-4-7(2-3-8)5-10-6;5-1-3-7-4-2-6/h6-7H,2-5H2,1H3;4-5H,2H2,1H3;1-4H2 |
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| InChIKey | LDVTVDQLKKMAQZ-UHFFFAOYSA-N |
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| XLogP | 4.00 |
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| TPSA | 117.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 568.31 |
| LogP ≤ 5 | 4.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-bromo-2-(2-bromoethoxy)ethane;2-(2-methylpyrimidin-5-yl)acetonitrile;4-(2-methylpyrimidin-5-yl)oxane-4-carbonitrile?
The IUPAC name of 1-bromo-2-(2-bromoethoxy)ethane;2-(2-methylpyrimidin-5-yl)acetonitrile;4-(2-methylpyrimidin-5-yl)oxane-4-carbonitrile (CID 159321724) is 1-bromo-2-(2-bromoethoxy)ethane;2-(2-methylpyrimidin-5-yl)acetonitrile;4-(2-methylpyrimidin-5-yl)oxane-4-carbonitrile.
What is the SMILES notation for 1-bromo-2-(2-bromoethoxy)ethane;2-(2-methylpyrimidin-5-yl)acetonitrile;4-(2-methylpyrimidin-5-yl)oxane-4-carbonitrile?
The canonical SMILES for 1-bromo-2-(2-bromoethoxy)ethane;2-(2-methylpyrimidin-5-yl)acetonitrile;4-(2-methylpyrimidin-5-yl)oxane-4-carbonitrile is BrCCOCCBr.Cc1ncc(C2(C#N)CCOCC2)cn1.Cc1ncc(CC#N)cn1.
What is the InChIKey of 1-bromo-2-(2-bromoethoxy)ethane;2-(2-methylpyrimidin-5-yl)acetonitrile;4-(2-methylpyrimidin-5-yl)oxane-4-carbonitrile?
The InChIKey is LDVTVDQLKKMAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O.C7H7N3.C4H8Br2O/c1-9-13-6-10(7-14-9)11(8-12)2-4-15-5-3-11;1-6-9-4-7(2-3-8)5-10-6;5-1-3-7-4-2-6/h6-7H,2-5H2,1H3;4-5H,2H2,1H3;1-4H2.
What are the key properties of 1-bromo-2-(2-bromoethoxy)ethane;2-(2-methylpyrimidin-5-yl)acetonitrile;4-(2-methylpyrimidin-5-yl)oxane-4-carbonitrile?
1-bromo-2-(2-bromoethoxy)ethane;2-(2-methylpyrimidin-5-yl)acetonitrile;4-(2-methylpyrimidin-5-yl)oxane-4-carbonitrile has a molecular weight of 568.31 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(2-bromoethoxy)ethane;2-(2-methylpyrimidin-5-yl)acetonitrile;4-(2-methylpyrimidin-5-yl)oxane-4-carbonitrile is sourced from PubChem (CID 159321724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).