2-cyano-N-(furan-2-ylmethyl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

C25H20N4O4 — CID 3968900

About 2-cyano-N-(furan-2-ylmethyl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

2-cyano-N-(furan-2-ylmethyl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (PubChem CID 3968900) has the molecular formula C25H20N4O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-cyano-N-(furan-2-ylmethyl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-(furan-2-ylmethyl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
• PubChem CID: 3968900
• Molecular Formula: C25H20N4O4
• Molecular Weight: 440.46 g/mol
• Exact Mass: 440.15
• IUPAC Name: 2-cyano-N-(furan-2-ylmethyl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
• SMILES: Cc1cccc(Oc2nc3c(C)cccn3c(=O)c2C=C(C#N)C(=O)NCc2ccco2)c1
• InChI: InChI=1S/C25H20N4O4/c1-16-6-3-8-19(12-16)33-24-21(25(31)29-10-4-7-17(2)22(29)28-24)13-18(14-26)23(30)27-15-20-9-5-11-32-20/h3-13H,15H2,1-2H3,(H,27,30)
• InChIKey: DFIVZHSNYQHVSH-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 109.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.46
LogP ≤ 5	3.92
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-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?

The IUPAC name of 2-cyano-N-(furan-2-ylmethyl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (CID 3968900) is 2-cyano-N-(furan-2-ylmethyl)-3-[9-methyl-2-(3-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-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?

The canonical SMILES for 2-cyano-N-(furan-2-ylmethyl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is Cc1cccc(Oc2nc3c(C)cccn3c(=O)c2C=C(C#N)C(=O)NCc2ccco2)c1.

What is the InChIKey of 2-cyano-N-(furan-2-ylmethyl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?

The InChIKey is DFIVZHSNYQHVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O4/c1-16-6-3-8-19(12-16)33-24-21(25(31)29-10-4-7-17(2)22(29)28-24)13-18(14-26)23(30)27-15-20-9-5-11-32-20/h3-13H,15H2,1-2H3,(H,27,30).

What are the key properties of 2-cyano-N-(furan-2-ylmethyl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?

2-cyano-N-(furan-2-ylmethyl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide has a molecular weight of 440.46 g/mol, XLogP of 3.92, 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-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is sourced from PubChem (CID 3968900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).