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

C22H17BrN4O5S — CID 5159885

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

3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (PubChem CID 5159885) has the molecular formula C22H17BrN4O5S and a molecular weight of 529.37 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
• PubChem CID: 5159885
• Molecular Formula: C22H17BrN4O5S
• Molecular Weight: 529.37 g/mol
• Exact Mass: 528.01
• IUPAC Name: 3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
• SMILES: N#CC(=Cc1c(Oc2ccc(Br)cc2)nc2ccccn2c1=O)C(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C22H17BrN4O5S/c23-15-4-6-17(7-5-15)32-21-18(22(29)27-9-2-1-3-19(27)26-21)11-14(12-24)20(28)25-16-8-10-33(30,31)13-16/h1-7,9,11,16H,8,10,13H2,(H,25,28)
• InChIKey: VTZDGAARGWNQGK-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 130.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.37
LogP ≤ 5	2.46
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 3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?

The IUPAC name of 3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (CID 5159885) is 3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.

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

The canonical SMILES for 3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is N#CC(=Cc1c(Oc2ccc(Br)cc2)nc2ccccn2c1=O)C(=O)NC1CCS(=O)(=O)C1.

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

The InChIKey is VTZDGAARGWNQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN4O5S/c23-15-4-6-17(7-5-15)32-21-18(22(29)27-9-2-1-3-19(27)26-21)11-14(12-24)20(28)25-16-8-10-33(30,31)13-16/h1-7,9,11,16H,8,10,13H2,(H,25,28).

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

3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide has a molecular weight of 529.37 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 5159885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).