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

C26H19ClN4O3 — CID 4580370

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

3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide (PubChem CID 4580370) has the molecular formula C26H19ClN4O3 and a molecular weight of 470.92 g/mol. Its IUPAC name is 3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
• PubChem CID: 4580370
• Molecular Formula: C26H19ClN4O3
• Molecular Weight: 470.92 g/mol
• Exact Mass: 470.11
• IUPAC Name: 3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
• SMILES: Cc1ccc(NC(=O)C(C#N)=Cc2c(Oc3ccccc3Cl)nc3c(C)cccn3c2=O)cc1
• InChI: InChI=1S/C26H19ClN4O3/c1-16-9-11-19(12-10-16)29-24(32)18(15-28)14-20-25(34-22-8-4-3-7-21(22)27)30-23-17(2)6-5-13-31(23)26(20)33/h3-14H,1-2H3,(H,29,32)
• InChIKey: NUPWVRRAVXTINX-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.92
LogP ≤ 5	5.30
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-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?

The IUPAC name of 3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide (CID 4580370) is 3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide.

What is the SMILES notation for 3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?

The canonical SMILES for 3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)C(C#N)=Cc2c(Oc3ccccc3Cl)nc3c(C)cccn3c2=O)cc1.

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

The InChIKey is NUPWVRRAVXTINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O3/c1-16-9-11-19(12-10-16)29-24(32)18(15-28)14-20-25(34-22-8-4-3-7-21(22)27)30-23-17(2)6-5-13-31(23)26(20)33/h3-14H,1-2H3,(H,29,32).

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

3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 470.92 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 4580370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).