3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile

C23H19ClN4O3 — CID 3985176

About 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile

3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 3985176) 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-(piperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
• PubChem CID: 3985176
• 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-(piperidine-1-carbonyl)prop-2-enenitrile
• SMILES: N#CC(=Cc1c(Oc2ccc(Cl)cc2)nc2ccccn2c1=O)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H19ClN4O3/c24-17-7-9-18(10-8-17)31-21-19(23(30)28-13-5-2-6-20(28)26-21)14-16(15-25)22(29)27-11-3-1-4-12-27/h2,5-10,13-14H,1,3-4,11-12H2
• InChIKey: VGGQITINBFUHHB-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 87.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.88
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
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-(piperidine-1-carbonyl)prop-2-enenitrile?

The IUPAC name of 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile (CID 3985176) is 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile.

What is the SMILES notation for 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile?

The canonical SMILES for 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile is N#CC(=Cc1c(Oc2ccc(Cl)cc2)nc2ccccn2c1=O)C(=O)N1CCCCC1.

What is the InChIKey of 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile?

The InChIKey is VGGQITINBFUHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3/c24-17-7-9-18(10-8-17)31-21-19(23(30)28-13-5-2-6-20(28)26-21)14-16(15-25)22(29)27-11-3-1-4-12-27/h2,5-10,13-14H,1,3-4,11-12H2.

What are the key properties of 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile?

3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 434.88 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 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-(piperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 3985176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).