About 1,4-diamino-5-iodopyrimidin-2-one
1,4-diamino-5-iodopyrimidin-2-one (PubChem CID 70885109) has the molecular formula C4H5IN4O
and a molecular weight of 252.01 g/mol. Its IUPAC name is 1,4-diamino-5-iodopyrimidin-2-one.
Molecular Properties
| Compound Name | 1,4-diamino-5-iodopyrimidin-2-one |
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| PubChem CID | 70885109 |
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| Molecular Formula | C4H5IN4O |
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| Molecular Weight | 252.01 g/mol |
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| Exact Mass | 251.95 |
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| IUPAC Name | 1,4-diamino-5-iodopyrimidin-2-one |
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| SMILES | Nc1nc(=O)n(N)cc1I |
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| InChI | InChI=1S/C4H5IN4O/c5-2-1-9(7)4(10)8-3(2)6/h1H,7H2,(H2,6,8,10) |
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| InChIKey | VBMAWFRZOKZWHK-UHFFFAOYSA-N |
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| XLogP | -0.86 |
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| TPSA | 86.93 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | |
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| Heavy Atoms | 10 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 252.01 |
| LogP ≤ 5 | -0.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1,4-diamino-5-iodopyrimidin-2-one?
The IUPAC name of 1,4-diamino-5-iodopyrimidin-2-one (CID 70885109) is 1,4-diamino-5-iodopyrimidin-2-one.
What is the SMILES notation for 1,4-diamino-5-iodopyrimidin-2-one?
The canonical SMILES for 1,4-diamino-5-iodopyrimidin-2-one is Nc1nc(=O)n(N)cc1I.
What is the InChIKey of 1,4-diamino-5-iodopyrimidin-2-one?
The InChIKey is VBMAWFRZOKZWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5IN4O/c5-2-1-9(7)4(10)8-3(2)6/h1H,7H2,(H2,6,8,10).
What are the key properties of 1,4-diamino-5-iodopyrimidin-2-one?
1,4-diamino-5-iodopyrimidin-2-one has a molecular weight of 252.01 g/mol, XLogP of -0.86, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diamino-5-iodopyrimidin-2-one is sourced from PubChem (CID 70885109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).