3-ethyl-4-oxo-2-[(E)-2-(2-propan-2-yloxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid

C22H22N2O4 — CID 20531127

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

3-ethyl-4-oxo-2-[(E)-2-(2-propan-2-yloxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid (PubChem CID 20531127) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-ethyl-4-oxo-2-[(E)-2-(2-propan-2-yloxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: 3-ethyl-4-oxo-2-[(E)-2-(2-propan-2-yloxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
• PubChem CID: 20531127
• Molecular Formula: C22H22N2O4
• Molecular Weight: 378.43 g/mol
• Exact Mass: 378.16
• IUPAC Name: 3-ethyl-4-oxo-2-[(E)-2-(2-propan-2-yloxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
• SMILES: CCc1c(/C=C/c2ccccc2OC(C)C)nc2ccc(C(=O)O)cn2c1=O
• InChI: InChI=1S/C22H22N2O4/c1-4-17-18(11-9-15-7-5-6-8-19(15)28-14(2)3)23-20-12-10-16(22(26)27)13-24(20)21(17)25/h5-14H,4H2,1-3H3,(H,26,27)/b11-9+
• InChIKey: DVWNMAGMEQHPPW-PKNBQFBNSA-N
• XLogP: 3.91
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.43
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-ethyl-4-oxo-2-[(E)-2-(2-propan-2-yloxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid (CID 20531127) is 3-ethyl-4-oxo-2-[(E)-2-(2-propan-2-yloxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid.

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

The canonical SMILES for 3-ethyl-4-oxo-2-[(E)-2-(2-propan-2-yloxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid is CCc1c(/C=C/c2ccccc2OC(C)C)nc2ccc(C(=O)O)cn2c1=O.

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

The InChIKey is DVWNMAGMEQHPPW-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-4-17-18(11-9-15-7-5-6-8-19(15)28-14(2)3)23-20-12-10-16(22(26)27)13-24(20)21(17)25/h5-14H,4H2,1-3H3,(H,26,27)/b11-9+.

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

3-ethyl-4-oxo-2-[(E)-2-(2-propan-2-yloxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-4-oxo-2-[(E)-2-(2-propan-2-yloxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 20531127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).