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

C28H24N4O3 — CID 3709158

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

2-cyano-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methylphenyl)prop-2-enamide (PubChem CID 3709158) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is 2-cyano-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methylphenyl)prop-2-enamide
• PubChem CID: 3709158
• Molecular Formula: C28H24N4O3
• Molecular Weight: 464.53 g/mol
• Exact Mass: 464.18
• IUPAC Name: 2-cyano-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methylphenyl)prop-2-enamide
• SMILES: CCc1ccc(Oc2nc3c(C)cccn3c(=O)c2C=C(C#N)C(=O)Nc2ccc(C)cc2)cc1
• InChI: InChI=1S/C28H24N4O3/c1-4-20-9-13-23(14-10-20)35-27-24(28(34)32-15-5-6-19(3)25(32)31-27)16-21(17-29)26(33)30-22-11-7-18(2)8-12-22/h5-16H,4H2,1-3H3,(H,30,33)
• InChIKey: OBJRANUOPMEJAV-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.53
LogP ≤ 5	5.21
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 2-cyano-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methylphenyl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methylphenyl)prop-2-enamide (CID 3709158) is 2-cyano-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methylphenyl)prop-2-enamide.

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

The canonical SMILES for 2-cyano-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methylphenyl)prop-2-enamide is CCc1ccc(Oc2nc3c(C)cccn3c(=O)c2C=C(C#N)C(=O)Nc2ccc(C)cc2)cc1.

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

The InChIKey is OBJRANUOPMEJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3/c1-4-20-9-13-23(14-10-20)35-27-24(28(34)32-15-5-6-19(3)25(32)31-27)16-21(17-29)26(33)30-22-11-7-18(2)8-12-22/h5-16H,4H2,1-3H3,(H,30,33).

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

2-cyano-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 464.53 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[2-(4-ethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 3709158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).