About 6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine
6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine (PubChem CID 155290637) has the molecular formula C20H22N6O5
and a molecular weight of 426.43 g/mol. Its IUPAC name is 6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine.
Molecular Properties
| Compound Name | 6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine |
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| PubChem CID | 155290637 |
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| Molecular Formula | C20H22N6O5 |
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| Molecular Weight | 426.43 g/mol |
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| Exact Mass | 426.17 |
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| IUPAC Name | 6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine |
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| SMILES | Cc1ccc(-c2nc(N)nc(NCc3cccc(CO[C@@H]4CCOC4)n3)c2[N+](=O)[O-])o1 |
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| InChI | InChI=1S/C20H22N6O5/c1-12-5-6-16(31-12)17-18(26(27)28)19(25-20(21)24-17)22-9-13-3-2-4-14(23-13)10-30-15-7-8-29-11-15/h2-6,15H,7-11H2,1H3,(H3,21,22,24,25)/t15-/m1/s1 |
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| InChIKey | ZRDKLABJNYITIT-OAHLLOKOSA-N |
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| XLogP | 2.85 |
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| TPSA | 151.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 31 |
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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 | 426.43 |
| LogP ≤ 5 | 2.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'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 6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine (CID 155290637) is 6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine is Cc1ccc(-c2nc(N)nc(NCc3cccc(CO[C@@H]4CCOC4)n3)c2[N+](=O)[O-])o1.
What is the InChIKey of 6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is ZRDKLABJNYITIT-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22N6O5/c1-12-5-6-16(31-12)17-18(26(27)28)19(25-20(21)24-17)22-9-13-3-2-4-14(23-13)10-30-15-7-8-29-11-15/h2-6,15H,7-11H2,1H3,(H3,21,22,24,25)/t15-/m1/s1.
What are the key properties of 6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine?
6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 426.43 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methylfuran-2-yl)-5-nitro-4-N-[[6-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155290637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).