About (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide
(E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 2002030) has the molecular formula C22H19FN4O4
and a molecular weight of 422.42 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide.
Molecular Properties
| Compound Name | (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide |
|---|
| PubChem CID | 2002030 |
|---|
| Molecular Formula | C22H19FN4O4 |
|---|
| Molecular Weight | 422.42 g/mol |
|---|
| Exact Mass | 422.14 |
|---|
| IUPAC Name | (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide |
|---|
| SMILES | COCCCNC(=O)/C(C#N)=C/c1c(Oc2ccccc2F)nc2ccccn2c1=O |
|---|
| InChI | InChI=1S/C22H19FN4O4/c1-30-12-6-10-25-20(28)15(14-24)13-16-21(31-18-8-3-2-7-17(18)23)26-19-9-4-5-11-27(19)22(16)29/h2-5,7-9,11,13H,6,10,12H2,1H3,(H,25,28)/b15-13+ |
|---|
| InChIKey | OPRKMYRGMHPGMA-FYWRMAATSA-N |
|---|
| XLogP | 2.69 |
|---|
| TPSA | 105.72 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 31 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 422.42 |
| LogP ≤ 5 | 2.69 |
| 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'} |
|---|
Analyze (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide (CID 2002030) is (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)/C(C#N)=C/c1c(Oc2ccccc2F)nc2ccccn2c1=O.
What is the InChIKey of (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is OPRKMYRGMHPGMA-FYWRMAATSA-N. The full InChI is InChI=1S/C22H19FN4O4/c1-30-12-6-10-25-20(28)15(14-24)13-16-21(31-18-8-3-2-7-17(18)23)26-19-9-4-5-11-27(19)22(16)29/h2-5,7-9,11,13H,6,10,12H2,1H3,(H,25,28)/b15-13+.
What are the key properties of (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide?
(E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 422.42 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 2002030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).