3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclopentylprop-2-enamide

C23H19ClN4O3 — CID 3994347

About 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclopentylprop-2-enamide

3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclopentylprop-2-enamide (PubChem CID 3994347) has the molecular formula C23H19ClN4O3 and a molecular weight of 434.88 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclopentylprop-2-enamide.

Molecular Properties

• Compound Name: 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclopentylprop-2-enamide
• PubChem CID: 3994347
• Molecular Formula: C23H19ClN4O3
• Molecular Weight: 434.88 g/mol
• Exact Mass: 434.11
• IUPAC Name: 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclopentylprop-2-enamide
• SMILES: N#CC(=Cc1c(Oc2ccc(Cl)cc2)nc2ccccn2c1=O)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H19ClN4O3/c24-16-8-10-18(11-9-16)31-22-19(23(30)28-12-4-3-7-20(28)27-22)13-15(14-25)21(29)26-17-5-1-2-6-17/h3-4,7-13,17H,1-2,5-6H2,(H,26,29)
• InChIKey: DNWJXHBEQOIVSZ-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.88
LogP ≤ 5	4.11
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 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclopentylprop-2-enamide?

The IUPAC name of 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclopentylprop-2-enamide (CID 3994347) is 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclopentylprop-2-enamide.

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

The canonical SMILES for 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclopentylprop-2-enamide is N#CC(=Cc1c(Oc2ccc(Cl)cc2)nc2ccccn2c1=O)C(=O)NC1CCCC1.

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

The InChIKey is DNWJXHBEQOIVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3/c24-16-8-10-18(11-9-16)31-22-19(23(30)28-12-4-3-7-20(28)27-22)13-15(14-25)21(29)26-17-5-1-2-6-17/h3-4,7-13,17H,1-2,5-6H2,(H,26,29).

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

3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclopentylprop-2-enamide has a molecular weight of 434.88 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclopentylprop-2-enamide is sourced from PubChem (CID 3994347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).