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

C27H21ClN4O4 — CID 3284539

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

3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 3284539) has the molecular formula C27H21ClN4O4 and a molecular weight of 500.94 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
• PubChem CID: 3284539
• Molecular Formula: C27H21ClN4O4
• Molecular Weight: 500.94 g/mol
• Exact Mass: 500.13
• IUPAC Name: 3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
• SMILES: CCOc1ccc(NC(=O)C(C#N)=Cc2c(Oc3ccc(Cl)cc3)nc3c(C)cccn3c2=O)cc1
• InChI: InChI=1S/C27H21ClN4O4/c1-3-35-21-12-8-20(9-13-21)30-25(33)18(16-29)15-23-26(36-22-10-6-19(28)7-11-22)31-24-17(2)5-4-14-32(24)27(23)34/h4-15H,3H2,1-2H3,(H,30,33)
• InChIKey: UQBFLWVJLDRYEC-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 105.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.94
LogP ≤ 5	5.39
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 3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?

The IUPAC name of 3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (CID 3284539) is 3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

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

The canonical SMILES for 3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)C(C#N)=Cc2c(Oc3ccc(Cl)cc3)nc3c(C)cccn3c2=O)cc1.

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

The InChIKey is UQBFLWVJLDRYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O4/c1-3-35-21-12-8-20(9-13-21)30-25(33)18(16-29)15-23-26(36-22-10-6-19(28)7-11-22)31-24-17(2)5-4-14-32(24)27(23)34/h4-15H,3H2,1-2H3,(H,30,33).

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

3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 500.94 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3284539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).