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

C20H16N4O3 — CID 3380416

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

2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (PubChem CID 3380416) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
• PubChem CID: 3380416
• Molecular Formula: C20H16N4O3
• Molecular Weight: 360.37 g/mol
• Exact Mass: 360.12
• IUPAC Name: 2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
• SMILES: Cc1ccc(Oc2nc3c(C)cccn3c(=O)c2C=C(C#N)C(N)=O)cc1
• InChI: InChI=1S/C20H16N4O3/c1-12-5-7-15(8-6-12)27-19-16(10-14(11-21)17(22)25)20(26)24-9-3-4-13(2)18(24)23-19/h3-10H,1-2H3,(H2,22,25)
• InChIKey: VPOIBMPXYSNBIW-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 110.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.37
LogP ≤ 5	2.50
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-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?

The IUPAC name of 2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (CID 3380416) is 2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

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

The canonical SMILES for 2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is Cc1ccc(Oc2nc3c(C)cccn3c(=O)c2C=C(C#N)C(N)=O)cc1.

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

The InChIKey is VPOIBMPXYSNBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c1-12-5-7-15(8-6-12)27-19-16(10-14(11-21)17(22)25)20(26)24-9-3-4-13(2)18(24)23-19/h3-10H,1-2H3,(H2,22,25).

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

2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide has a molecular weight of 360.37 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is sourced from PubChem (CID 3380416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).