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

C23H24N2O6 — CID 20531113

IUPAC4-oxo-3-propyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
SMILESCCCc1c(/C=C/c2ccc(OC)c(OC)c2OC)nc2ccc(C(=O)O)cn2c1=O
InChIInChI=1S/C23H24N2O6/c1-5-6-16-17(24-19-12-9-15(23(27)28)13-25(19)22(16)26)10-7-14-8-11-18(29-2)21(31-4)20(14)30-3/h7-13H,5-6H2,1-4H3,(H,27,28)/b10-7+
InChIKeyDKEYZTVKKLBITB-JXMROGBWSA-N
MW424.45 g/mol
LogP3.54
Rot. Bonds8

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

4-oxo-3-propyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid (PubChem CID 20531113) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is 4-oxo-3-propyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-propyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
PubChem CID20531113
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name4-oxo-3-propyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
SMILESCCCc1c(/C=C/c2ccc(OC)c(OC)c2OC)nc2ccc(C(=O)O)cn2c1=O
InChIInChI=1S/C23H24N2O6/c1-5-6-16-17(24-19-12-9-15(23(27)28)13-25(19)22(16)26)10-7-14-8-11-18(29-2)21(31-4)20(14)30-3/h7-13H,5-6H2,1-4H3,(H,27,28)/b10-7+
InChIKeyDKEYZTVKKLBITB-JXMROGBWSA-N
XLogP3.54
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-propyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 4-oxo-3-propyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid (CID 20531113) is 4-oxo-3-propyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 4-oxo-3-propyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 4-oxo-3-propyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid is CCCc1c(/C=C/c2ccc(OC)c(OC)c2OC)nc2ccc(C(=O)O)cn2c1=O.
What is the InChIKey of 4-oxo-3-propyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid?
The InChIKey is DKEYZTVKKLBITB-JXMROGBWSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-5-6-16-17(24-19-12-9-15(23(27)28)13-25(19)22(16)26)10-7-14-8-11-18(29-2)21(31-4)20(14)30-3/h7-13H,5-6H2,1-4H3,(H,27,28)/b10-7+.
What are the key properties of 4-oxo-3-propyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid?
4-oxo-3-propyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid has a molecular weight of 424.45 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-propyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 20531113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).