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

C20H18N2O3 — CID 56617409

IUPAC2-[2-(2,4-dimethylphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
SMILESCc1ccc(C=Cc2nc3ccc(C(=O)O)cn3c(=O)c2C)c(C)c1
InChIInChI=1S/C20H18N2O3/c1-12-4-5-15(13(2)10-12)6-8-17-14(3)19(23)22-11-16(20(24)25)7-9-18(22)21-17/h4-11H,1-3H3,(H,24,25)
InChIKeyHEFLDTXSFKWUOZ-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.49
Rot. Bonds3

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

2-[2-(2,4-dimethylphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid (PubChem CID 56617409) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[2-(2,4-dimethylphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,4-dimethylphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
PubChem CID56617409
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name2-[2-(2,4-dimethylphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
SMILESCc1ccc(C=Cc2nc3ccc(C(=O)O)cn3c(=O)c2C)c(C)c1
InChIInChI=1S/C20H18N2O3/c1-12-4-5-15(13(2)10-12)6-8-17-14(3)19(23)22-11-16(20(24)25)7-9-18(22)21-17/h4-11H,1-3H3,(H,24,25)
InChIKeyHEFLDTXSFKWUOZ-UHFFFAOYSA-N
XLogP3.49
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 20531101
2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 20555049
3-methyl-4-oxo-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 20531151
2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 56635057
2-chloro-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 165478989
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-methoxy-1-methyl-11-oxopyrido[2,1-b]quinazoline-8-carboxylic acid
CID 70549091
3-butyl-4-oxo-2-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 56635750
3-ethyl-2-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 154321070
2-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 13435022
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-[2-(2,4-dimethylphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 2-[2-(2,4-dimethylphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid (CID 56617409) is 2-[2-(2,4-dimethylphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 2-[2-(2,4-dimethylphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 2-[2-(2,4-dimethylphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid is Cc1ccc(C=Cc2nc3ccc(C(=O)O)cn3c(=O)c2C)c(C)c1.
What is the InChIKey of 2-[2-(2,4-dimethylphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?
The InChIKey is HEFLDTXSFKWUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-12-4-5-15(13(2)10-12)6-8-17-14(3)19(23)22-11-16(20(24)25)7-9-18(22)21-17/h4-11H,1-3H3,(H,24,25).
What are the key properties of 2-[2-(2,4-dimethylphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?
2-[2-(2,4-dimethylphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid has a molecular weight of 334.38 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethylphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 56617409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).