5-chloro-6-[[4-[2-chloro-3-(3-ethenyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methylpyridine-3-carbaldehyde

C33H25Cl2N3O2 — CID 166703463

About 5-chloro-6-[[4-[2-chloro-3-(3-ethenyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methylpyridine-3-carbaldehyde

5-chloro-6-[[4-[2-chloro-3-(3-ethenyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methylpyridine-3-carbaldehyde (PubChem CID 166703463) has the molecular formula C33H25Cl2N3O2 and a molecular weight of 566.49 g/mol. Its IUPAC name is 5-chloro-6-[[4-[2-chloro-3-(3-ethenyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methylpyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 5-chloro-6-[[4-[2-chloro-3-(3-ethenyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methylpyridine-3-carbaldehyde
• PubChem CID: 166703463
• Molecular Formula: C33H25Cl2N3O2
• Molecular Weight: 566.49 g/mol
• Exact Mass: 565.13
• IUPAC Name: 5-chloro-6-[[4-[2-chloro-3-(3-ethenyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methylpyridine-3-carbaldehyde
• SMILES: C=Cc1cnc2cc(-c3cccc(-c4cccc5c4CCC5Cc4nc(C)c(C=O)cc4Cl)c3Cl)ccn2c1=O
• InChI: InChI=1S/C33H25Cl2N3O2/c1-3-20-17-36-31-16-22(12-13-38(31)33(20)40)25-7-5-9-28(32(25)35)26-8-4-6-24-21(10-11-27(24)26)15-30-29(34)14-23(18-39)19(2)37-30/h3-9,12-14,16-18,21H,1,10-11,15H2,2H3
• InChIKey: QFWMNNGJVROMCU-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 64.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.49
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[[4-[2-chloro-3-(3-ethenyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methylpyridine-3-carbaldehyde?

The IUPAC name of 5-chloro-6-[[4-[2-chloro-3-(3-ethenyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methylpyridine-3-carbaldehyde (CID 166703463) is 5-chloro-6-[[4-[2-chloro-3-(3-ethenyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methylpyridine-3-carbaldehyde.

What is the SMILES notation for 5-chloro-6-[[4-[2-chloro-3-(3-ethenyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methylpyridine-3-carbaldehyde?

The canonical SMILES for 5-chloro-6-[[4-[2-chloro-3-(3-ethenyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methylpyridine-3-carbaldehyde is C=Cc1cnc2cc(-c3cccc(-c4cccc5c4CCC5Cc4nc(C)c(C=O)cc4Cl)c3Cl)ccn2c1=O.

What is the InChIKey of 5-chloro-6-[[4-[2-chloro-3-(3-ethenyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methylpyridine-3-carbaldehyde?

The InChIKey is QFWMNNGJVROMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25Cl2N3O2/c1-3-20-17-36-31-16-22(12-13-38(31)33(20)40)25-7-5-9-28(32(25)35)26-8-4-6-24-21(10-11-27(24)26)15-30-29(34)14-23(18-39)19(2)37-30/h3-9,12-14,16-18,21H,1,10-11,15H2,2H3.

What are the key properties of 5-chloro-6-[[4-[2-chloro-3-(3-ethenyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methylpyridine-3-carbaldehyde?

5-chloro-6-[[4-[2-chloro-3-(3-ethenyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methylpyridine-3-carbaldehyde has a molecular weight of 566.49 g/mol, XLogP of 7.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[[4-[2-chloro-3-(3-ethenyl-4-oxopyrido[1,2-a]pyrimidin-8-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methylpyridine-3-carbaldehyde is sourced from PubChem (CID 166703463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).