3-methyl-4-oxo-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid

C21H20N2O6 — CID 20531151

About 3-methyl-4-oxo-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid

3-methyl-4-oxo-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid (PubChem CID 20531151) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is 3-methyl-4-oxo-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: 3-methyl-4-oxo-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
• PubChem CID: 20531151
• Molecular Formula: C21H20N2O6
• Molecular Weight: 396.40 g/mol
• Exact Mass: 396.13
• IUPAC Name: 3-methyl-4-oxo-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
• SMILES: COc1ccc(/C=C/c2nc3ccc(C(=O)O)cn3c(=O)c2C)c(OC)c1OC
• InChI: InChI=1S/C21H20N2O6/c1-12-15(22-17-10-7-14(21(25)26)11-23(17)20(12)24)8-5-13-6-9-16(27-2)19(29-4)18(13)28-3/h5-11H,1-4H3,(H,25,26)/b8-5+
• InChIKey: AMTYRNOTIUHTHJ-VMPITWQZSA-N
• XLogP: 2.90
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.40
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid?

The IUPAC name of 3-methyl-4-oxo-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid (CID 20531151) is 3-methyl-4-oxo-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid.

What is the SMILES notation for 3-methyl-4-oxo-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid?

The canonical SMILES for 3-methyl-4-oxo-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid is COc1ccc(/C=C/c2nc3ccc(C(=O)O)cn3c(=O)c2C)c(OC)c1OC.

What is the InChIKey of 3-methyl-4-oxo-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid?

The InChIKey is AMTYRNOTIUHTHJ-VMPITWQZSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-12-15(22-17-10-7-14(21(25)26)11-23(17)20(12)24)8-5-13-6-9-16(27-2)19(29-4)18(13)28-3/h5-11H,1-4H3,(H,25,26)/b8-5+.

What are the key properties of 3-methyl-4-oxo-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid?

3-methyl-4-oxo-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid has a molecular weight of 396.40 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-oxo-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 20531151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).