About [2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite
[2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite (PubChem CID 166817085) has the molecular formula C20H26IN5O2
and a molecular weight of 495.37 g/mol. Its IUPAC name is [2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite.
Molecular Properties
| Compound Name | [2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite |
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| PubChem CID | 166817085 |
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| Molecular Formula | C20H26IN5O2 |
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| Molecular Weight | 495.37 g/mol |
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| Exact Mass | 495.11 |
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| IUPAC Name | [2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite |
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| SMILES | CN(CC(=O)N(C)C(C)(C)C)c1nc(-c2cc(OI)ccn2)nc2c1CCC2 |
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| InChI | InChI=1S/C20H26IN5O2/c1-20(2,3)26(5)17(27)12-25(4)19-14-7-6-8-15(14)23-18(24-19)16-11-13(28-21)9-10-22-16/h9-11H,6-8,12H2,1-5H3 |
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| InChIKey | NLFCITKWIRMHAL-UHFFFAOYSA-N |
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| XLogP | 3.45 |
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| TPSA | 71.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 28 |
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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 | 495.37 |
| LogP ≤ 5 | 3.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite?
The IUPAC name of [2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite (CID 166817085) is [2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite.
What is the SMILES notation for [2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite?
The canonical SMILES for [2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite is CN(CC(=O)N(C)C(C)(C)C)c1nc(-c2cc(OI)ccn2)nc2c1CCC2.
What is the InChIKey of [2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite?
The InChIKey is NLFCITKWIRMHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26IN5O2/c1-20(2,3)26(5)17(27)12-25(4)19-14-7-6-8-15(14)23-18(24-19)16-11-13(28-21)9-10-22-16/h9-11H,6-8,12H2,1-5H3.
What are the key properties of [2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite?
[2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite has a molecular weight of 495.37 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[2-[tert-butyl(methyl)amino]-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl] hypoiodite is sourced from PubChem (CID 166817085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).