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

C28H16Cl2FN3O4 — CID 166516074

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

8-[2-chloro-3-[2-chloro-5-fluoro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (PubChem CID 166516074) has the molecular formula C28H16Cl2FN3O4 and a molecular weight of 548.36 g/mol. Its IUPAC name is 8-[2-chloro-3-[2-chloro-5-fluoro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.

Molecular Properties

• Compound Name: 8-[2-chloro-3-[2-chloro-5-fluoro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• PubChem CID: 166516074
• Molecular Formula: C28H16Cl2FN3O4
• Molecular Weight: 548.36 g/mol
• Exact Mass: 547.05
• IUPAC Name: 8-[2-chloro-3-[2-chloro-5-fluoro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• SMILES: COc1nc(-c2cc(F)cc(-c3cccc(-c4ccn5c(=O)c(C=O)cnc5c4)c3Cl)c2Cl)ccc1C=O
• InChI: InChI=1S/C28H16Cl2FN3O4/c1-38-27-16(13-35)5-6-23(33-27)22-11-18(31)10-21(26(22)30)20-4-2-3-19(25(20)29)15-7-8-34-24(9-15)32-12-17(14-36)28(34)37/h2-14H,1H3
• InChIKey: QUUUMVIVHSKZOV-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 90.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.36
LogP ≤ 5	6.17
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 8-[2-chloro-3-[2-chloro-5-fluoro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?

The IUPAC name of 8-[2-chloro-3-[2-chloro-5-fluoro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (CID 166516074) is 8-[2-chloro-3-[2-chloro-5-fluoro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.

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

The canonical SMILES for 8-[2-chloro-3-[2-chloro-5-fluoro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is COc1nc(-c2cc(F)cc(-c3cccc(-c4ccn5c(=O)c(C=O)cnc5c4)c3Cl)c2Cl)ccc1C=O.

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

The InChIKey is QUUUMVIVHSKZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16Cl2FN3O4/c1-38-27-16(13-35)5-6-23(33-27)22-11-18(31)10-21(26(22)30)20-4-2-3-19(25(20)29)15-7-8-34-24(9-15)32-12-17(14-36)28(34)37/h2-14H,1H3.

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

8-[2-chloro-3-[2-chloro-5-fluoro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde has a molecular weight of 548.36 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-chloro-3-[2-chloro-5-fluoro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 166516074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).