3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide

C26H19BrN4O3 — CID 3746861

About 3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide

3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide (PubChem CID 3746861) has the molecular formula C26H19BrN4O3 and a molecular weight of 515.37 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
• PubChem CID: 3746861
• Molecular Formula: C26H19BrN4O3
• Molecular Weight: 515.37 g/mol
• Exact Mass: 514.06
• IUPAC Name: 3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
• SMILES: N#CC(=Cc1c(Oc2ccc(Br)cc2)nc2ccccn2c1=O)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C26H19BrN4O3/c27-20-9-11-21(12-10-20)34-25-22(26(33)31-15-5-4-8-23(31)30-25)16-19(17-28)24(32)29-14-13-18-6-2-1-3-7-18/h1-12,15-16H,13-14H2,(H,29,32)
• InChIKey: YOOUORGORQBDJO-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.37
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide?

The IUPAC name of 3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide (CID 3746861) is 3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide.

What is the SMILES notation for 3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide?

The canonical SMILES for 3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide is N#CC(=Cc1c(Oc2ccc(Br)cc2)nc2ccccn2c1=O)C(=O)NCCc1ccccc1.

What is the InChIKey of 3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide?

The InChIKey is YOOUORGORQBDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrN4O3/c27-20-9-11-21(12-10-20)34-25-22(26(33)31-15-5-4-8-23(31)30-25)16-19(17-28)24(32)29-14-13-18-6-2-1-3-7-18/h1-12,15-16H,13-14H2,(H,29,32).

What are the key properties of 3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide?

3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 515.37 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 3746861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).