2-cyano-N-(furan-2-ylmethyl)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

C24H18N4O4 — CID 4684303

About 2-cyano-N-(furan-2-ylmethyl)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

2-cyano-N-(furan-2-ylmethyl)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (PubChem CID 4684303) has the molecular formula C24H18N4O4 and a molecular weight of 426.43 g/mol. Its IUPAC name is 2-cyano-N-(furan-2-ylmethyl)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-(furan-2-ylmethyl)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
• PubChem CID: 4684303
• Molecular Formula: C24H18N4O4
• Molecular Weight: 426.43 g/mol
• Exact Mass: 426.13
• IUPAC Name: 2-cyano-N-(furan-2-ylmethyl)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
• SMILES: Cc1ccc(Oc2nc3ccccn3c(=O)c2C=C(C#N)C(=O)NCc2ccco2)cc1
• InChI: InChI=1S/C24H18N4O4/c1-16-7-9-18(10-8-16)32-23-20(24(30)28-11-3-2-6-21(28)27-23)13-17(14-25)22(29)26-15-19-5-4-12-31-19/h2-13H,15H2,1H3,(H,26,29)
• InChIKey: BVGQYXGICJIQTB-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 109.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.43
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-cyano-N-(furan-2-ylmethyl)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?

The IUPAC name of 2-cyano-N-(furan-2-ylmethyl)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (CID 4684303) is 2-cyano-N-(furan-2-ylmethyl)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

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

The canonical SMILES for 2-cyano-N-(furan-2-ylmethyl)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is Cc1ccc(Oc2nc3ccccn3c(=O)c2C=C(C#N)C(=O)NCc2ccco2)cc1.

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

The InChIKey is BVGQYXGICJIQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O4/c1-16-7-9-18(10-8-16)32-23-20(24(30)28-11-3-2-6-21(28)27-23)13-17(14-25)22(29)26-15-19-5-4-12-31-19/h2-13H,15H2,1H3,(H,26,29).

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

2-cyano-N-(furan-2-ylmethyl)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide has a molecular weight of 426.43 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(furan-2-ylmethyl)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is sourced from PubChem (CID 4684303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).