About 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one;dihydrobromide
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one;dihydrobromide (PubChem CID 3054538) has the molecular formula C16H21Br2N5OS2
and a molecular weight of 523.32 g/mol. Its IUPAC name is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one;dihydrobromide.
Molecular Properties
| Compound Name | 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one;dihydrobromide |
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| PubChem CID | 3054538 |
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| Molecular Formula | C16H21Br2N5OS2 |
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| Molecular Weight | 523.32 g/mol |
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| Exact Mass | 520.96 |
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| IUPAC Name | 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one;dihydrobromide |
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| SMILES | Br.Br.Cc1[nH]cnc1CSCCNc1ncc(Cc2cccs2)c(=O)[nH]1 |
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| InChI | InChI=1S/C16H19N5OS2.2BrH/c1-11-14(20-10-19-11)9-23-6-4-17-16-18-8-12(15(22)21-16)7-13-3-2-5-24-13;;/h2-3,5,8,10H,4,6-7,9H2,1H3,(H,19,20)(H2,17,18,21,22);2*1H |
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| InChIKey | CJROEXJEOWPLKL-UHFFFAOYSA-N |
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| XLogP | 3.95 |
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| TPSA | 86.46 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 523.32 |
| LogP ≤ 5 | 3.95 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one;dihydrobromide?
The IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one;dihydrobromide (CID 3054538) is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one;dihydrobromide.
What is the SMILES notation for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one;dihydrobromide?
The canonical SMILES for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one;dihydrobromide is Br.Br.Cc1[nH]cnc1CSCCNc1ncc(Cc2cccs2)c(=O)[nH]1.
What is the InChIKey of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one;dihydrobromide?
The InChIKey is CJROEXJEOWPLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS2.2BrH/c1-11-14(20-10-19-11)9-23-6-4-17-16-18-8-12(15(22)21-16)7-13-3-2-5-24-13;;/h2-3,5,8,10H,4,6-7,9H2,1H3,(H,19,20)(H2,17,18,21,22);2*1H.
What are the key properties of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one;dihydrobromide?
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one;dihydrobromide has a molecular weight of 523.32 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one;dihydrobromide is sourced from PubChem (CID 3054538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).