About 3-[3-[3-[(2-amino-6-chloro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylphenyl]propanenitrile
3-[3-[3-[(2-amino-6-chloro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylphenyl]propanenitrile (PubChem CID 149167658) has the molecular formula C23H24ClN5O3
and a molecular weight of 453.93 g/mol. Its IUPAC name is 3-[3-[3-[(2-amino-6-chloro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylphenyl]propanenitrile.
Molecular Properties
| Compound Name | 3-[3-[3-[(2-amino-6-chloro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylphenyl]propanenitrile |
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| PubChem CID | 149167658 |
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| Molecular Formula | C23H24ClN5O3 |
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| Molecular Weight | 453.93 g/mol |
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| Exact Mass | 453.16 |
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| IUPAC Name | 3-[3-[3-[(2-amino-6-chloro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylphenyl]propanenitrile |
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| SMILES | Cc1cc(CCC#N)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(Cl)c2)c1 |
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| InChI | InChI=1S/C23H24ClN5O3/c1-13(2)20-21(30)28-23(31)29(12-16-10-18(24)27-19(26)11-16)22(20)32-17-8-14(3)7-15(9-17)5-4-6-25/h7-11,13H,4-5,12H2,1-3H3,(H2,26,27)(H,28,30,31) |
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| InChIKey | WYKYSXQOOKBHMA-UHFFFAOYSA-N |
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| XLogP | 3.90 |
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| TPSA | 126.79 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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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 | 453.93 |
| LogP ≤ 5 | 3.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-[3-[(2-amino-6-chloro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylphenyl]propanenitrile?
The IUPAC name of 3-[3-[3-[(2-amino-6-chloro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylphenyl]propanenitrile (CID 149167658) is 3-[3-[3-[(2-amino-6-chloro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylphenyl]propanenitrile.
What is the SMILES notation for 3-[3-[3-[(2-amino-6-chloro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylphenyl]propanenitrile?
The canonical SMILES for 3-[3-[3-[(2-amino-6-chloro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylphenyl]propanenitrile is Cc1cc(CCC#N)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(Cl)c2)c1.
What is the InChIKey of 3-[3-[3-[(2-amino-6-chloro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylphenyl]propanenitrile?
The InChIKey is WYKYSXQOOKBHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3/c1-13(2)20-21(30)28-23(31)29(12-16-10-18(24)27-19(26)11-16)22(20)32-17-8-14(3)7-15(9-17)5-4-6-25/h7-11,13H,4-5,12H2,1-3H3,(H2,26,27)(H,28,30,31).
What are the key properties of 3-[3-[3-[(2-amino-6-chloro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylphenyl]propanenitrile?
3-[3-[3-[(2-amino-6-chloro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylphenyl]propanenitrile has a molecular weight of 453.93 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[(2-amino-6-chloro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylphenyl]propanenitrile is sourced from PubChem (CID 149167658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).