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

C24H26N2O6 — CID 56635750

IUPAC3-butyl-4-oxo-2-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
SMILESCCCCc1c(C=Cc2ccc(OC)c(OC)c2OC)nc2ccc(C(=O)O)cn2c1=O
InChIInChI=1S/C24H26N2O6/c1-5-6-7-17-18(25-20-13-10-16(24(28)29)14-26(20)23(17)27)11-8-15-9-12-19(30-2)22(32-4)21(15)31-3/h8-14H,5-7H2,1-4H3,(H,28,29)
InChIKeyXXJRUBLVOOFTNG-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.93
Rot. Bonds9

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

3-butyl-4-oxo-2-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid (PubChem CID 56635750) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is 3-butyl-4-oxo-2-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name3-butyl-4-oxo-2-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
PubChem CID56635750
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name3-butyl-4-oxo-2-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
SMILESCCCCc1c(C=Cc2ccc(OC)c(OC)c2OC)nc2ccc(C(=O)O)cn2c1=O
InChIInChI=1S/C24H26N2O6/c1-5-6-7-17-18(25-20-13-10-16(24(28)29)14-26(20)23(17)27)11-8-15-9-12-19(30-2)22(32-4)21(15)31-3/h8-14H,5-7H2,1-4H3,(H,28,29)
InChIKeyXXJRUBLVOOFTNG-UHFFFAOYSA-N
XLogP3.93
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-butyl-4-oxo-2-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid with MolForge

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Related Compounds

4-oxo-3-propyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 20531113
3-methyl-4-oxo-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 20531151
2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 20531135
3-butyl-2-[2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 56609004
2-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 13435022
2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 13435026
2-[2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 56635809
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
2-[2-(furan-2-yl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 56613760
2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 20531101
2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 56635057

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-oxo-2-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 3-butyl-4-oxo-2-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid (CID 56635750) is 3-butyl-4-oxo-2-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 3-butyl-4-oxo-2-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 3-butyl-4-oxo-2-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid is CCCCc1c(C=Cc2ccc(OC)c(OC)c2OC)nc2ccc(C(=O)O)cn2c1=O.
What is the InChIKey of 3-butyl-4-oxo-2-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid?
The InChIKey is XXJRUBLVOOFTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-5-6-7-17-18(25-20-13-10-16(24(28)29)14-26(20)23(17)27)11-8-15-9-12-19(30-2)22(32-4)21(15)31-3/h8-14H,5-7H2,1-4H3,(H,28,29).
What are the key properties of 3-butyl-4-oxo-2-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid?
3-butyl-4-oxo-2-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid has a molecular weight of 438.48 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-oxo-2-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 56635750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).