About 5-bromo-N-(3-chloro-4-fluorophenyl)-4-methoxypyrimidin-2-amine;5-bromo-2-chloro-4-methoxypyrimidine;3-chloro-4-fluoroaniline
5-bromo-N-(3-chloro-4-fluorophenyl)-4-methoxypyrimidin-2-amine;5-bromo-2-chloro-4-methoxypyrimidine;3-chloro-4-fluoroaniline (PubChem CID 159573224) has the molecular formula C22H17Br2Cl3F2N6O2
and a molecular weight of 701.58 g/mol. Its IUPAC name is 5-bromo-N-(3-chloro-4-fluorophenyl)-4-methoxypyrimidin-2-amine;5-bromo-2-chloro-4-methoxypyrimidine;3-chloro-4-fluoroaniline.
Molecular Properties
| Compound Name | 5-bromo-N-(3-chloro-4-fluorophenyl)-4-methoxypyrimidin-2-amine;5-bromo-2-chloro-4-methoxypyrimidine;3-chloro-4-fluoroaniline |
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| PubChem CID | 159573224 |
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| Molecular Formula | C22H17Br2Cl3F2N6O2 |
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| Molecular Weight | 701.58 g/mol |
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| Exact Mass | 697.88 |
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| IUPAC Name | 5-bromo-N-(3-chloro-4-fluorophenyl)-4-methoxypyrimidin-2-amine;5-bromo-2-chloro-4-methoxypyrimidine;3-chloro-4-fluoroaniline |
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| SMILES | COc1nc(Cl)ncc1Br.COc1nc(Nc2ccc(F)c(Cl)c2)ncc1Br.Nc1ccc(F)c(Cl)c1 |
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| InChI | InChI=1S/C11H8BrClFN3O.C6H5ClFN.C5H4BrClN2O/c1-18-10-7(12)5-15-11(17-10)16-6-2-3-9(14)8(13)4-6;7-5-3-4(9)1-2-6(5)8;1-10-4-3(6)2-8-5(7)9-4/h2-5H,1H3,(H,15,16,17);1-3H,9H2;2H,1H3 |
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| InChIKey | MIBUHJDXUOWEIB-UHFFFAOYSA-N |
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| XLogP | 7.75 |
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| TPSA | 108.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 701.58 |
| LogP ≤ 5 | 7.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Analyze 5-bromo-N-(3-chloro-4-fluorophenyl)-4-methoxypyrimidin-2-amine;5-bromo-2-chloro-4-methoxypyrimidine;3-chloro-4-fluoroaniline with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-bromo-N-(3-chloro-4-fluorophenyl)-4-methoxypyrimidin-2-amine;5-bromo-2-chloro-4-methoxypyrimidine;3-chloro-4-fluoroaniline?
The IUPAC name of 5-bromo-N-(3-chloro-4-fluorophenyl)-4-methoxypyrimidin-2-amine;5-bromo-2-chloro-4-methoxypyrimidine;3-chloro-4-fluoroaniline (CID 159573224) is 5-bromo-N-(3-chloro-4-fluorophenyl)-4-methoxypyrimidin-2-amine;5-bromo-2-chloro-4-methoxypyrimidine;3-chloro-4-fluoroaniline.
What is the SMILES notation for 5-bromo-N-(3-chloro-4-fluorophenyl)-4-methoxypyrimidin-2-amine;5-bromo-2-chloro-4-methoxypyrimidine;3-chloro-4-fluoroaniline?
The canonical SMILES for 5-bromo-N-(3-chloro-4-fluorophenyl)-4-methoxypyrimidin-2-amine;5-bromo-2-chloro-4-methoxypyrimidine;3-chloro-4-fluoroaniline is COc1nc(Cl)ncc1Br.COc1nc(Nc2ccc(F)c(Cl)c2)ncc1Br.Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 5-bromo-N-(3-chloro-4-fluorophenyl)-4-methoxypyrimidin-2-amine;5-bromo-2-chloro-4-methoxypyrimidine;3-chloro-4-fluoroaniline?
The InChIKey is MIBUHJDXUOWEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClFN3O.C6H5ClFN.C5H4BrClN2O/c1-18-10-7(12)5-15-11(17-10)16-6-2-3-9(14)8(13)4-6;7-5-3-4(9)1-2-6(5)8;1-10-4-3(6)2-8-5(7)9-4/h2-5H,1H3,(H,15,16,17);1-3H,9H2;2H,1H3.
What are the key properties of 5-bromo-N-(3-chloro-4-fluorophenyl)-4-methoxypyrimidin-2-amine;5-bromo-2-chloro-4-methoxypyrimidine;3-chloro-4-fluoroaniline?
5-bromo-N-(3-chloro-4-fluorophenyl)-4-methoxypyrimidin-2-amine;5-bromo-2-chloro-4-methoxypyrimidine;3-chloro-4-fluoroaniline has a molecular weight of 701.58 g/mol, XLogP of 7.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-chloro-4-fluorophenyl)-4-methoxypyrimidin-2-amine;5-bromo-2-chloro-4-methoxypyrimidine;3-chloro-4-fluoroaniline is sourced from PubChem (CID 159573224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).