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

C21H17FN4O4 — CID 3976261

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

2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide (PubChem CID 3976261) has the molecular formula C21H17FN4O4 and a molecular weight of 408.39 g/mol. Its IUPAC name is 2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide
• PubChem CID: 3976261
• Molecular Formula: C21H17FN4O4
• Molecular Weight: 408.39 g/mol
• Exact Mass: 408.12
• IUPAC Name: 2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide
• SMILES: COCCNC(=O)C(C#N)=Cc1c(Oc2ccccc2F)nc2ccccn2c1=O
• InChI: InChI=1S/C21H17FN4O4/c1-29-11-9-24-19(27)14(13-23)12-15-20(30-17-7-3-2-6-16(17)22)25-18-8-4-5-10-26(18)21(15)28/h2-8,10,12H,9,11H2,1H3,(H,24,27)
• InChIKey: VGQZXCDYJRBNOS-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 105.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.39
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide (CID 3976261) is 2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide.

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

The canonical SMILES for 2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide is COCCNC(=O)C(C#N)=Cc1c(Oc2ccccc2F)nc2ccccn2c1=O.

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

The InChIKey is VGQZXCDYJRBNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4/c1-29-11-9-24-19(27)14(13-23)12-15-20(30-17-7-3-2-6-16(17)22)25-18-8-4-5-10-26(18)21(15)28/h2-8,10,12H,9,11H2,1H3,(H,24,27).

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

2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide has a molecular weight of 408.39 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methoxyethyl)prop-2-enamide is sourced from PubChem (CID 3976261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).