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

C22H22N2O4 — CID 56621074

IUPAC3-ethyl-4-oxo-2-[2-(2-propan-2-yloxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
SMILESCCc1c(C=Cc2ccccc2OC(C)C)nc2ccc(C(=O)O)cn2c1=O
InChIInChI=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)
InChIKeyDVWNMAGMEQHPPW-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.91
Rot. Bonds6

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

3-ethyl-4-oxo-2-[2-(2-propan-2-yloxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid (PubChem CID 56621074) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-ethyl-4-oxo-2-[2-(2-propan-2-yloxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-4-oxo-2-[2-(2-propan-2-yloxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
PubChem CID56621074
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name3-ethyl-4-oxo-2-[2-(2-propan-2-yloxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
SMILESCCc1c(C=Cc2ccccc2OC(C)C)nc2ccc(C(=O)O)cn2c1=O
InChIInChI=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)
InChIKeyDVWNMAGMEQHPPW-UHFFFAOYSA-N
XLogP3.91
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-4-oxo-2-[2-(2-propan-2-yloxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid 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 3-ethyl-4-oxo-2-[2-(2-propan-2-yloxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 3-ethyl-4-oxo-2-[2-(2-propan-2-yloxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid (CID 56621074) is 3-ethyl-4-oxo-2-[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-[2-(2-propan-2-yloxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 3-ethyl-4-oxo-2-[2-(2-propan-2-yloxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid is CCc1c(C=Cc2ccccc2OC(C)C)nc2ccc(C(=O)O)cn2c1=O.
What is the InChIKey of 3-ethyl-4-oxo-2-[2-(2-propan-2-yloxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid?
The InChIKey is DVWNMAGMEQHPPW-UHFFFAOYSA-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).
What are the key properties of 3-ethyl-4-oxo-2-[2-(2-propan-2-yloxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid?
3-ethyl-4-oxo-2-[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-[2-(2-propan-2-yloxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 56621074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).