2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid

C21H20N2O3 — CID 20531101

IUPAC2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
SMILESCCc1c(/C=C/c2cc(C)ccc2C)nc2ccc(C(=O)O)cn2c1=O
InChIInChI=1S/C21H20N2O3/c1-4-17-18(9-7-15-11-13(2)5-6-14(15)3)22-19-10-8-16(21(25)26)12-23(19)20(17)24/h5-12H,4H2,1-3H3,(H,25,26)/b9-7+
InChIKeyUVUGLWDLUNQCJT-VQHVLOKHSA-N
MW348.40 g/mol
LogP3.74
Rot. Bonds4

About 2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid

2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid (PubChem CID 20531101) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
PubChem CID20531101
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
SMILESCCc1c(/C=C/c2cc(C)ccc2C)nc2ccc(C(=O)O)cn2c1=O
InChIInChI=1S/C21H20N2O3/c1-4-17-18(9-7-15-11-13(2)5-6-14(15)3)22-19-10-8-16(21(25)26)12-23(19)20(17)24/h5-12H,4H2,1-3H3,(H,25,26)/b9-7+
InChIKeyUVUGLWDLUNQCJT-VQHVLOKHSA-N
XLogP3.74
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2,4-dimethylphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 56617409
2-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 13435022
3-ethyl-4-oxo-2-[2-(2-propan-2-yloxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 56621074
3-ethyl-4-oxo-2-[(E)-2-(2-propan-2-yloxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 20531127
3-ethyl-2-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 154321070
2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 13435026
3-butyl-2-[2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 56609004
2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 20531135
2-[2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 56635809
2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 20555049
3-butyl-4-oxo-2-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 56635750
4-oxo-3-propyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 20531113

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid (CID 20531101) is 2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid is CCc1c(/C=C/c2cc(C)ccc2C)nc2ccc(C(=O)O)cn2c1=O.
What is the InChIKey of 2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?
The InChIKey is UVUGLWDLUNQCJT-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-4-17-18(9-7-15-11-13(2)5-6-14(15)3)22-19-10-8-16(21(25)26)12-23(19)20(17)24/h5-12H,4H2,1-3H3,(H,25,26)/b9-7+.
What are the key properties of 2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?
2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 20531101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).