About 2-methoxy-6-[3-[3-(3-methoxy-4-oxopyrido[1,2-a]pyrimidin-8-yl)-2-methylphenyl]-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
2-methoxy-6-[3-[3-(3-methoxy-4-oxopyrido[1,2-a]pyrimidin-8-yl)-2-methylphenyl]-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde (PubChem CID 168723359) has the molecular formula C30H22F3N3O4
and a molecular weight of 545.52 g/mol. Its IUPAC name is 2-methoxy-6-[3-[3-(3-methoxy-4-oxopyrido[1,2-a]pyrimidin-8-yl)-2-methylphenyl]-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde.
Molecular Properties
| Compound Name | 2-methoxy-6-[3-[3-(3-methoxy-4-oxopyrido[1,2-a]pyrimidin-8-yl)-2-methylphenyl]-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde |
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| PubChem CID | 168723359 |
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| Molecular Formula | C30H22F3N3O4 |
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| Molecular Weight | 545.52 g/mol |
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| Exact Mass | 545.16 |
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| IUPAC Name | 2-methoxy-6-[3-[3-(3-methoxy-4-oxopyrido[1,2-a]pyrimidin-8-yl)-2-methylphenyl]-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde |
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| SMILES | COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(OC)cnc5c4)c3C)c2C(F)(F)F)ccc1C=O |
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| InChI | InChI=1S/C30H22F3N3O4/c1-17-20(18-12-13-36-26(14-18)34-15-25(39-2)29(36)38)6-4-7-21(17)22-8-5-9-23(27(22)30(31,32)33)24-11-10-19(16-37)28(35-24)40-3/h4-16H,1-3H3 |
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| InChIKey | BMDNBIAJTCJOKC-UHFFFAOYSA-N |
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| XLogP | 6.25 |
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| TPSA | 82.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 545.52 |
| LogP ≤ 5 | 6.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-methoxy-6-[3-[3-(3-methoxy-4-oxopyrido[1,2-a]pyrimidin-8-yl)-2-methylphenyl]-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde?
The IUPAC name of 2-methoxy-6-[3-[3-(3-methoxy-4-oxopyrido[1,2-a]pyrimidin-8-yl)-2-methylphenyl]-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde (CID 168723359) is 2-methoxy-6-[3-[3-(3-methoxy-4-oxopyrido[1,2-a]pyrimidin-8-yl)-2-methylphenyl]-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-methoxy-6-[3-[3-(3-methoxy-4-oxopyrido[1,2-a]pyrimidin-8-yl)-2-methylphenyl]-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde?
The canonical SMILES for 2-methoxy-6-[3-[3-(3-methoxy-4-oxopyrido[1,2-a]pyrimidin-8-yl)-2-methylphenyl]-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(OC)cnc5c4)c3C)c2C(F)(F)F)ccc1C=O.
What is the InChIKey of 2-methoxy-6-[3-[3-(3-methoxy-4-oxopyrido[1,2-a]pyrimidin-8-yl)-2-methylphenyl]-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde?
The InChIKey is BMDNBIAJTCJOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N3O4/c1-17-20(18-12-13-36-26(14-18)34-15-25(39-2)29(36)38)6-4-7-21(17)22-8-5-9-23(27(22)30(31,32)33)24-11-10-19(16-37)28(35-24)40-3/h4-16H,1-3H3.
What are the key properties of 2-methoxy-6-[3-[3-(3-methoxy-4-oxopyrido[1,2-a]pyrimidin-8-yl)-2-methylphenyl]-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde?
2-methoxy-6-[3-[3-(3-methoxy-4-oxopyrido[1,2-a]pyrimidin-8-yl)-2-methylphenyl]-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde has a molecular weight of 545.52 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[3-[3-(3-methoxy-4-oxopyrido[1,2-a]pyrimidin-8-yl)-2-methylphenyl]-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 168723359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).