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

C28H24N4O4 — CID 2011581

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

(E)-2-cyano-N-(4-ethoxyphenyl)-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (PubChem CID 2011581) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-ethoxyphenyl)-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-(4-ethoxyphenyl)-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
• PubChem CID: 2011581
• Molecular Formula: C28H24N4O4
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.18
• IUPAC Name: (E)-2-cyano-N-(4-ethoxyphenyl)-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
• SMILES: CCOc1ccc(NC(=O)/C(C#N)=C/c2c(Oc3ccc(C)cc3)nc3c(C)cccn3c2=O)cc1
• InChI: InChI=1S/C28H24N4O4/c1-4-35-22-13-9-21(10-14-22)30-26(33)20(17-29)16-24-27(36-23-11-7-18(2)8-12-23)31-25-19(3)6-5-15-32(25)28(24)34/h5-16H,4H2,1-3H3,(H,30,33)/b20-16+
• InChIKey: VJJOJNBSINYXCK-CAPFRKAQSA-N
• XLogP: 5.05
• TPSA: 105.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	5.05
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 (E)-2-cyano-N-(4-ethoxyphenyl)-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-(4-ethoxyphenyl)-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (CID 2011581) is (E)-2-cyano-N-(4-ethoxyphenyl)-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-N-(4-ethoxyphenyl)-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is CCOc1ccc(NC(=O)/C(C#N)=C/c2c(Oc3ccc(C)cc3)nc3c(C)cccn3c2=O)cc1.

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

The InChIKey is VJJOJNBSINYXCK-CAPFRKAQSA-N. The full InChI is InChI=1S/C28H24N4O4/c1-4-35-22-13-9-21(10-14-22)30-26(33)20(17-29)16-24-27(36-23-11-7-18(2)8-12-23)31-25-19(3)6-5-15-32(25)28(24)34/h5-16H,4H2,1-3H3,(H,30,33)/b20-16+.

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

(E)-2-cyano-N-(4-ethoxyphenyl)-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide has a molecular weight of 480.52 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-(4-ethoxyphenyl)-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is sourced from PubChem (CID 2011581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).