8-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-2-methoxy-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

C29H19Cl2N3O5 — CID 166516587

About 8-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-2-methoxy-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

8-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-2-methoxy-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (PubChem CID 166516587) has the molecular formula C29H19Cl2N3O5 and a molecular weight of 560.39 g/mol. Its IUPAC name is 8-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-2-methoxy-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.

Molecular Properties

• Compound Name: 8-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-2-methoxy-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• PubChem CID: 166516587
• Molecular Formula: C29H19Cl2N3O5
• Molecular Weight: 560.39 g/mol
• Exact Mass: 559.07
• IUPAC Name: 8-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-2-methoxy-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(C=O)c(OC)nc5c4)c3Cl)c2Cl)ccc1C=O
• InChI: InChI=1S/C29H19Cl2N3O5/c1-38-27-17(14-35)9-10-23(32-27)21-8-4-7-20(26(21)31)19-6-3-5-18(25(19)30)16-11-12-34-24(13-16)33-28(39-2)22(15-36)29(34)37/h3-15H,1-2H3
• InChIKey: OZBFBRQOVXAVJQ-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 99.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.39
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-2-methoxy-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?

The IUPAC name of 8-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-2-methoxy-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (CID 166516587) is 8-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-2-methoxy-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.

What is the SMILES notation for 8-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-2-methoxy-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?

The canonical SMILES for 8-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-2-methoxy-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(C=O)c(OC)nc5c4)c3Cl)c2Cl)ccc1C=O.

What is the InChIKey of 8-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-2-methoxy-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?

The InChIKey is OZBFBRQOVXAVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19Cl2N3O5/c1-38-27-17(14-35)9-10-23(32-27)21-8-4-7-20(26(21)31)19-6-3-5-18(25(19)30)16-11-12-34-24(13-16)33-28(39-2)22(15-36)29(34)37/h3-15H,1-2H3.

What are the key properties of 8-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-2-methoxy-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?

8-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-2-methoxy-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde has a molecular weight of 560.39 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-2-methoxy-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 166516587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).