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

C19H12Cl2N4O3 — CID 6186772

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

(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (PubChem CID 6186772) has the molecular formula C19H12Cl2N4O3 and a molecular weight of 415.24 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
• PubChem CID: 6186772
• Molecular Formula: C19H12Cl2N4O3
• Molecular Weight: 415.24 g/mol
• Exact Mass: 414.03
• IUPAC Name: (E)-2-cyano-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
• SMILES: Cc1cccn2c(=O)c(/C=C(\C#N)C(N)=O)c(Oc3ccc(Cl)cc3Cl)nc12
• InChI: InChI=1S/C19H12Cl2N4O3/c1-10-3-2-6-25-17(10)24-18(28-15-5-4-12(20)8-14(15)21)13(19(25)27)7-11(9-22)16(23)26/h2-8H,1H3,(H2,23,26)/b11-7+
• InChIKey: GFUSEZUSQBSRRW-YRNVUSSQSA-N
• XLogP: 3.49
• TPSA: 110.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.24
LogP ≤ 5	3.49
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 (E)-2-cyano-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (CID 6186772) is (E)-2-cyano-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is Cc1cccn2c(=O)c(/C=C(\C#N)C(N)=O)c(Oc3ccc(Cl)cc3Cl)nc12.

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

The InChIKey is GFUSEZUSQBSRRW-YRNVUSSQSA-N. The full InChI is InChI=1S/C19H12Cl2N4O3/c1-10-3-2-6-25-17(10)24-18(28-15-5-4-12(20)8-14(15)21)13(19(25)27)7-11(9-22)16(23)26/h2-8H,1H3,(H2,23,26)/b11-7+.

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

(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide has a molecular weight of 415.24 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is sourced from PubChem (CID 6186772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).