2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid

C22H22N2O5 — CID 20531135

About 2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid

2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid (PubChem CID 20531135) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
• PubChem CID: 20531135
• Molecular Formula: C22H22N2O5
• Molecular Weight: 394.43 g/mol
• Exact Mass: 394.15
• IUPAC Name: 2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
• SMILES: CCOc1c(/C=C/c2nc3ccc(C(=O)O)cn3c(=O)c2CC)cccc1OC
• InChI: InChI=1S/C22H22N2O5/c1-4-16-17(11-9-14-7-6-8-18(28-3)20(14)29-5-2)23-19-12-10-15(22(26)27)13-24(19)21(16)25/h6-13H,4-5H2,1-3H3,(H,26,27)/b11-9+
• InChIKey: GQHSXPIRSYWMET-PKNBQFBNSA-N
• XLogP: 3.53
• TPSA: 90.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.43
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?

The IUPAC name of 2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid (CID 20531135) is 2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid.

What is the SMILES notation for 2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?

The canonical SMILES for 2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid is CCOc1c(/C=C/c2nc3ccc(C(=O)O)cn3c(=O)c2CC)cccc1OC.

What is the InChIKey of 2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?

The InChIKey is GQHSXPIRSYWMET-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-4-16-17(11-9-14-7-6-8-18(28-3)20(14)29-5-2)23-19-12-10-15(22(26)27)13-24(19)21(16)25/h6-13H,4-5H2,1-3H3,(H,26,27)/b11-9+.

What are the key properties of 2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?

2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid has a molecular weight of 394.43 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 20531135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).