About 4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde
4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde (PubChem CID 130197041) has the molecular formula C22H26ClN7O2
and a molecular weight of 455.95 g/mol. Its IUPAC name is 4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde.
Molecular Properties
| Compound Name | 4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde |
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| PubChem CID | 130197041 |
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| Molecular Formula | C22H26ClN7O2 |
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| Molecular Weight | 455.95 g/mol |
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| Exact Mass | 455.18 |
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| IUPAC Name | 4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde |
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| SMILES | CN(C)CCN(C)c1cc(C=O)c(Nc2cc(Nc3ccc(O)c(Cl)c3)ncn2)cc1N |
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| InChI | InChI=1S/C22H26ClN7O2/c1-29(2)6-7-30(3)19-8-14(12-31)18(10-17(19)24)28-22-11-21(25-13-26-22)27-15-4-5-20(32)16(23)9-15/h4-5,8-13,32H,6-7,24H2,1-3H3,(H2,25,26,27,28) |
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| InChIKey | WLOIKOUJCSTYBL-UHFFFAOYSA-N |
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| XLogP | 3.72 |
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| TPSA | 119.64 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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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 | 455.95 |
| LogP ≤ 5 | 3.72 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde?
The IUPAC name of 4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde (CID 130197041) is 4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde.
What is the SMILES notation for 4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde?
The canonical SMILES for 4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde is CN(C)CCN(C)c1cc(C=O)c(Nc2cc(Nc3ccc(O)c(Cl)c3)ncn2)cc1N.
What is the InChIKey of 4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde?
The InChIKey is WLOIKOUJCSTYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O2/c1-29(2)6-7-30(3)19-8-14(12-31)18(10-17(19)24)28-22-11-21(25-13-26-22)27-15-4-5-20(32)16(23)9-15/h4-5,8-13,32H,6-7,24H2,1-3H3,(H2,25,26,27,28).
What are the key properties of 4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde?
4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde has a molecular weight of 455.95 g/mol, XLogP of 3.72, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[6-(3-chloro-4-hydroxyanilino)pyrimidin-4-yl]amino]-5-[2-(dimethylamino)ethyl-methylamino]benzaldehyde is sourced from PubChem (CID 130197041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).