4-oxo-2-(N-[(E)-4-phenylbut-2-enyl]anilino)pyrido[1,2-a]pyrimidine-3-carbaldehyde

C25H21N3O2 — CID 134876651

About 4-oxo-2-(N-[(E)-4-phenylbut-2-enyl]anilino)pyrido[1,2-a]pyrimidine-3-carbaldehyde

4-oxo-2-(N-[(E)-4-phenylbut-2-enyl]anilino)pyrido[1,2-a]pyrimidine-3-carbaldehyde (PubChem CID 134876651) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-oxo-2-(N-[(E)-4-phenylbut-2-enyl]anilino)pyrido[1,2-a]pyrimidine-3-carbaldehyde.

Molecular Properties

• Compound Name: 4-oxo-2-(N-[(E)-4-phenylbut-2-enyl]anilino)pyrido[1,2-a]pyrimidine-3-carbaldehyde
• PubChem CID: 134876651
• Molecular Formula: C25H21N3O2
• Molecular Weight: 395.46 g/mol
• Exact Mass: 395.16
• IUPAC Name: 4-oxo-2-(N-[(E)-4-phenylbut-2-enyl]anilino)pyrido[1,2-a]pyrimidine-3-carbaldehyde
• SMILES: O=Cc1c(N(C/C=C/Cc2ccccc2)c2ccccc2)nc2ccccn2c1=O
• InChI: InChI=1S/C25H21N3O2/c29-19-22-24(26-23-16-8-10-18-28(23)25(22)30)27(21-14-5-2-6-15-21)17-9-7-13-20-11-3-1-4-12-20/h1-12,14-16,18-19H,13,17H2/b9-7+
• InChIKey: ADCZSIXJQYXPQM-VQHVLOKHSA-N
• XLogP: 4.44
• TPSA: 54.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.46
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-(N-[(E)-4-phenylbut-2-enyl]anilino)pyrido[1,2-a]pyrimidine-3-carbaldehyde?

The IUPAC name of 4-oxo-2-(N-[(E)-4-phenylbut-2-enyl]anilino)pyrido[1,2-a]pyrimidine-3-carbaldehyde (CID 134876651) is 4-oxo-2-(N-[(E)-4-phenylbut-2-enyl]anilino)pyrido[1,2-a]pyrimidine-3-carbaldehyde.

What is the SMILES notation for 4-oxo-2-(N-[(E)-4-phenylbut-2-enyl]anilino)pyrido[1,2-a]pyrimidine-3-carbaldehyde?

The canonical SMILES for 4-oxo-2-(N-[(E)-4-phenylbut-2-enyl]anilino)pyrido[1,2-a]pyrimidine-3-carbaldehyde is O=Cc1c(N(C/C=C/Cc2ccccc2)c2ccccc2)nc2ccccn2c1=O.

What is the InChIKey of 4-oxo-2-(N-[(E)-4-phenylbut-2-enyl]anilino)pyrido[1,2-a]pyrimidine-3-carbaldehyde?

The InChIKey is ADCZSIXJQYXPQM-VQHVLOKHSA-N. The full InChI is InChI=1S/C25H21N3O2/c29-19-22-24(26-23-16-8-10-18-28(23)25(22)30)27(21-14-5-2-6-15-21)17-9-7-13-20-11-3-1-4-12-20/h1-12,14-16,18-19H,13,17H2/b9-7+.

What are the key properties of 4-oxo-2-(N-[(E)-4-phenylbut-2-enyl]anilino)pyrido[1,2-a]pyrimidine-3-carbaldehyde?

4-oxo-2-(N-[(E)-4-phenylbut-2-enyl]anilino)pyrido[1,2-a]pyrimidine-3-carbaldehyde has a molecular weight of 395.46 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-2-(N-[(E)-4-phenylbut-2-enyl]anilino)pyrido[1,2-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 134876651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).