2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide

C22H16Cl2N4O5S — CID 4318307

About 2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide

2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (PubChem CID 4318307) has the molecular formula C22H16Cl2N4O5S and a molecular weight of 519.37 g/mol. Its IUPAC name is 2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
• PubChem CID: 4318307
• Molecular Formula: C22H16Cl2N4O5S
• Molecular Weight: 519.37 g/mol
• Exact Mass: 518.02
• IUPAC Name: 2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
• SMILES: N#CC(=Cc1c(Oc2ccc(Cl)cc2Cl)nc2ccccn2c1=O)C(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C22H16Cl2N4O5S/c23-14-4-5-18(17(24)10-14)33-21-16(22(30)28-7-2-1-3-19(28)27-21)9-13(11-25)20(29)26-15-6-8-34(31,32)12-15/h1-5,7,9-10,15H,6,8,12H2,(H,26,29)
• InChIKey: GLRPGNFOWKEXCY-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 130.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.37
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (CID 4318307) is 2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.

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

The canonical SMILES for 2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is N#CC(=Cc1c(Oc2ccc(Cl)cc2Cl)nc2ccccn2c1=O)C(=O)NC1CCS(=O)(=O)C1.

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

The InChIKey is GLRPGNFOWKEXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N4O5S/c23-14-4-5-18(17(24)10-14)33-21-16(22(30)28-7-2-1-3-19(28)27-21)9-13(11-25)20(29)26-15-6-8-34(31,32)12-15/h1-5,7,9-10,15H,6,8,12H2,(H,26,29).

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

2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide has a molecular weight of 519.37 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 4318307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).