(E)-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

C23H19FN4O4 — CID 2031146

About (E)-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

(E)-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 2031146) has the molecular formula C23H19FN4O4 and a molecular weight of 434.43 g/mol. Its IUPAC name is (E)-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
• PubChem CID: 2031146
• Molecular Formula: C23H19FN4O4
• Molecular Weight: 434.43 g/mol
• Exact Mass: 434.14
• IUPAC Name: (E)-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
• SMILES: Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)N3CCOCC3)c(Oc3ccc(F)cc3)nc12
• InChI: InChI=1S/C23H19FN4O4/c1-15-3-2-8-28-20(15)26-21(32-18-6-4-17(24)5-7-18)19(23(28)30)13-16(14-25)22(29)27-9-11-31-12-10-27/h2-8,13H,9-12H2,1H3/b16-13+
• InChIKey: JINUFYWSNCZXHK-DTQAZKPQSA-N
• XLogP: 2.70
• TPSA: 96.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.43
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (E)-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?

The IUPAC name of (E)-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile (CID 2031146) is (E)-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)N3CCOCC3)c(Oc3ccc(F)cc3)nc12.

What is the InChIKey of (E)-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?

The InChIKey is JINUFYWSNCZXHK-DTQAZKPQSA-N. The full InChI is InChI=1S/C23H19FN4O4/c1-15-3-2-8-28-20(15)26-21(32-18-6-4-17(24)5-7-18)19(23(28)30)13-16(14-25)22(29)27-9-11-31-12-10-27/h2-8,13H,9-12H2,1H3/b16-13+.

What are the key properties of (E)-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?

(E)-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 434.43 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 2031146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).