About 2-chloro-N-cyclopropyl-5-nitropyrimidin-4-amine;cyclopropanamine;2,4-dichloro-5-nitropyrimidine;iodide
2-chloro-N-cyclopropyl-5-nitropyrimidin-4-amine;cyclopropanamine;2,4-dichloro-5-nitropyrimidine;iodide (PubChem CID 158415225) has the molecular formula C14H15Cl3IN8O4-
and a molecular weight of 592.59 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-5-nitropyrimidin-4-amine;cyclopropanamine;2,4-dichloro-5-nitropyrimidine;iodide.
Molecular Properties
| Compound Name | 2-chloro-N-cyclopropyl-5-nitropyrimidin-4-amine;cyclopropanamine;2,4-dichloro-5-nitropyrimidine;iodide |
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| PubChem CID | 158415225 |
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| Molecular Formula | C14H15Cl3IN8O4- |
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| Molecular Weight | 592.59 g/mol |
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| Exact Mass | 590.93 |
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| IUPAC Name | 2-chloro-N-cyclopropyl-5-nitropyrimidin-4-amine;cyclopropanamine;2,4-dichloro-5-nitropyrimidine;iodide |
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| SMILES | NC1CC1.O=[N+]([O-])c1cnc(Cl)nc1Cl.O=[N+]([O-])c1cnc(Cl)nc1NC1CC1.[I-] |
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| InChI | InChI=1S/C7H7ClN4O2.C4HCl2N3O2.C3H7N.HI/c8-7-9-3-5(12(13)14)6(11-7)10-4-1-2-4;5-3-2(9(10)11)1-7-4(6)8-3;4-3-1-2-3;/h3-4H,1-2H2,(H,9,10,11);1H;3H,1-2,4H2;1H/p-1 |
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| InChIKey | INAQOYGOQYVXEE-UHFFFAOYSA-M |
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| XLogP | 0.42 |
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| TPSA | 175.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 592.59 |
| LogP ≤ 5 | 0.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-N-cyclopropyl-5-nitropyrimidin-4-amine;cyclopropanamine;2,4-dichloro-5-nitropyrimidine;iodide?
The IUPAC name of 2-chloro-N-cyclopropyl-5-nitropyrimidin-4-amine;cyclopropanamine;2,4-dichloro-5-nitropyrimidine;iodide (CID 158415225) is 2-chloro-N-cyclopropyl-5-nitropyrimidin-4-amine;cyclopropanamine;2,4-dichloro-5-nitropyrimidine;iodide.
What is the SMILES notation for 2-chloro-N-cyclopropyl-5-nitropyrimidin-4-amine;cyclopropanamine;2,4-dichloro-5-nitropyrimidine;iodide?
The canonical SMILES for 2-chloro-N-cyclopropyl-5-nitropyrimidin-4-amine;cyclopropanamine;2,4-dichloro-5-nitropyrimidine;iodide is NC1CC1.O=[N+]([O-])c1cnc(Cl)nc1Cl.O=[N+]([O-])c1cnc(Cl)nc1NC1CC1.[I-].
What is the InChIKey of 2-chloro-N-cyclopropyl-5-nitropyrimidin-4-amine;cyclopropanamine;2,4-dichloro-5-nitropyrimidine;iodide?
The InChIKey is INAQOYGOQYVXEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7ClN4O2.C4HCl2N3O2.C3H7N.HI/c8-7-9-3-5(12(13)14)6(11-7)10-4-1-2-4;5-3-2(9(10)11)1-7-4(6)8-3;4-3-1-2-3;/h3-4H,1-2H2,(H,9,10,11);1H;3H,1-2,4H2;1H/p-1.
What are the key properties of 2-chloro-N-cyclopropyl-5-nitropyrimidin-4-amine;cyclopropanamine;2,4-dichloro-5-nitropyrimidine;iodide?
2-chloro-N-cyclopropyl-5-nitropyrimidin-4-amine;cyclopropanamine;2,4-dichloro-5-nitropyrimidine;iodide has a molecular weight of 592.59 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-5-nitropyrimidin-4-amine;cyclopropanamine;2,4-dichloro-5-nitropyrimidine;iodide is sourced from PubChem (CID 158415225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).