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

C26H19ClN4O4 — CID 6184012

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

(E)-3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 6184012) has the molecular formula C26H19ClN4O4 and a molecular weight of 486.92 g/mol. Its IUPAC name is (E)-3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 6184012
• Molecular Formula: C26H19ClN4O4
• Molecular Weight: 486.92 g/mol
• Exact Mass: 486.11
• IUPAC Name: (E)-3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(NC(=O)/C(C#N)=C/c2c(Oc3ccccc3Cl)nc3c(C)cccn3c2=O)cc1
• InChI: InChI=1S/C26H19ClN4O4/c1-16-6-5-13-31-23(16)30-25(35-22-8-4-3-7-21(22)27)20(26(31)33)14-17(15-28)24(32)29-18-9-11-19(34-2)12-10-18/h3-14H,1-2H3,(H,29,32)/b17-14+
• InChIKey: OUQURTPBAHPYGJ-SAPNQHFASA-N
• XLogP: 5.00
• TPSA: 105.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.92
LogP ≤ 5	5.00
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)-3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (CID 6184012) is (E)-3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C/c2c(Oc3ccccc3Cl)nc3c(C)cccn3c2=O)cc1.

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

The InChIKey is OUQURTPBAHPYGJ-SAPNQHFASA-N. The full InChI is InChI=1S/C26H19ClN4O4/c1-16-6-5-13-31-23(16)30-25(35-22-8-4-3-7-21(22)27)20(26(31)33)14-17(15-28)24(32)29-18-9-11-19(34-2)12-10-18/h3-14H,1-2H3,(H,29,32)/b17-14+.

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

(E)-3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 486.92 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6184012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).