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

C20H18N2O5 — CID 56635057

IUPAC2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
SMILESCOc1ccc(C=Cc2nc3ccc(C(=O)O)cn3c(=O)c2C)cc1OC
InChIInChI=1S/C20H18N2O5/c1-12-15(7-4-13-5-8-16(26-2)17(10-13)27-3)21-18-9-6-14(20(24)25)11-22(18)19(12)23/h4-11H,1-3H3,(H,24,25)
InChIKeyBVTBNNWVOOESOL-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.89
Rot. Bonds5

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

2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid (PubChem CID 56635057) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
PubChem CID56635057
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
SMILESCOc1ccc(C=Cc2nc3ccc(C(=O)O)cn3c(=O)c2C)cc1OC
InChIInChI=1S/C20H18N2O5/c1-12-15(7-4-13-5-8-16(26-2)17(10-13)27-3)21-18-9-6-14(20(24)25)11-22(18)19(12)23/h4-11H,1-3H3,(H,24,25)
InChIKeyBVTBNNWVOOESOL-UHFFFAOYSA-N
XLogP2.89
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-methoxy-1-methyl-11-oxopyrido[2,1-b]quinazoline-8-carboxylic acid
CID 70549091
2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 20555049
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
3-butyl-4-oxo-2-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 56635750
6-chloro-7-[2-(3,4-dimethoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid
CID 54461568
4-oxo-3-propyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 20531113
2-chloro-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 165478989
4-methoxy-11-oxopyrido[2,1-b]quinazoline-8-carboxylic acid
CID 13052286
2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 20531135
(E)-3-(3,4-dimethoxyphenyl)-1-(2,4-dimethylimidazol-1-yl)prop-2-en-1-one
CID 5290739

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid (CID 56635057) is 2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid is COc1ccc(C=Cc2nc3ccc(C(=O)O)cn3c(=O)c2C)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?
The InChIKey is BVTBNNWVOOESOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-12-15(7-4-13-5-8-16(26-2)17(10-13)27-3)21-18-9-6-14(20(24)25)11-22(18)19(12)23/h4-11H,1-3H3,(H,24,25).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?
2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid has a molecular weight of 366.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 56635057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).