2-methoxy-6-[3-[3-(3-methoxy-4-oxopyrido[1,2-a]pyrimidin-8-yl)-2-methylphenyl]-2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde

C30H22F3N3O4 — CID 168723359

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
• PubChem CID: 168723359
• Molecular Formula: C30H22F3N3O4
• Molecular Weight: 545.52 g/mol
• Exact Mass: 545.16
• 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
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(OC)cnc5c4)c3C)c2C(F)(F)F)ccc1C=O
• 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
• InChIKey: BMDNBIAJTCJOKC-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 82.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).