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

C26H16ClF3N4O3 — CID 18838458

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

(Z)-3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 18838458) has the molecular formula C26H16ClF3N4O3 and a molecular weight of 524.89 g/mol. Its IUPAC name is (Z)-3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 18838458
• Molecular Formula: C26H16ClF3N4O3
• Molecular Weight: 524.89 g/mol
• Exact Mass: 524.09
• IUPAC Name: (Z)-3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: Cc1cccn2c(=O)c(/C=C(/C#N)C(=O)Nc3cccc(C(F)(F)F)c3)c(Oc3ccccc3Cl)nc12
• InChI: InChI=1S/C26H16ClF3N4O3/c1-15-6-5-11-34-22(15)33-24(37-21-10-3-2-9-20(21)27)19(25(34)36)12-16(14-31)23(35)32-18-8-4-7-17(13-18)26(28,29)30/h2-13H,1H3,(H,32,35)/b16-12-
• InChIKey: CREXZYPCLZSUSF-VBKFSLOCSA-N
• XLogP: 6.01
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.89
LogP ≤ 5	6.01
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 (Z)-3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (Z)-3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 18838458) is (Z)-3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

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

The canonical SMILES for (Z)-3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is Cc1cccn2c(=O)c(/C=C(/C#N)C(=O)Nc3cccc(C(F)(F)F)c3)c(Oc3ccccc3Cl)nc12.

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

The InChIKey is CREXZYPCLZSUSF-VBKFSLOCSA-N. The full InChI is InChI=1S/C26H16ClF3N4O3/c1-15-6-5-11-34-22(15)33-24(37-21-10-3-2-9-20(21)27)19(25(34)36)12-16(14-31)23(35)32-18-8-4-7-17(13-18)26(28,29)30/h2-13H,1H3,(H,32,35)/b16-12-.

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

(Z)-3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 524.89 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 18838458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).