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

C22H22N2O5 — CID 20531099

IUPAC2-[(E)-2-(2-ethoxy-5-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
SMILESCCOc1ccc(OC)cc1/C=C/c1nc2ccc(C(=O)O)cn2c(=O)c1CC
InChIInChI=1S/C22H22N2O5/c1-4-17-18(9-6-14-12-16(28-3)8-10-19(14)29-5-2)23-20-11-7-15(22(26)27)13-24(20)21(17)25/h6-13H,4-5H2,1-3H3,(H,26,27)/b9-6+
InChIKeyXZLYAZKAKDFFQU-RMKNXTFCSA-N
MW394.43 g/mol
LogP3.53
Rot. Bonds7

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

2-[(E)-2-(2-ethoxy-5-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid (PubChem CID 20531099) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[(E)-2-(2-ethoxy-5-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(2-ethoxy-5-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
PubChem CID20531099
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name2-[(E)-2-(2-ethoxy-5-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
SMILESCCOc1ccc(OC)cc1/C=C/c1nc2ccc(C(=O)O)cn2c(=O)c1CC
InChIInChI=1S/C22H22N2O5/c1-4-17-18(9-6-14-12-16(28-3)8-10-19(14)29-5-2)23-20-11-7-15(22(26)27)13-24(20)21(17)25/h6-13H,4-5H2,1-3H3,(H,26,27)/b9-6+
InChIKeyXZLYAZKAKDFFQU-RMKNXTFCSA-N
XLogP3.53
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2-ethoxy-5-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 2-[(E)-2-(2-ethoxy-5-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid (CID 20531099) is 2-[(E)-2-(2-ethoxy-5-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(2-ethoxy-5-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(2-ethoxy-5-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid is CCOc1ccc(OC)cc1/C=C/c1nc2ccc(C(=O)O)cn2c(=O)c1CC.
What is the InChIKey of 2-[(E)-2-(2-ethoxy-5-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?
The InChIKey is XZLYAZKAKDFFQU-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-4-17-18(9-6-14-12-16(28-3)8-10-19(14)29-5-2)23-20-11-7-15(22(26)27)13-24(20)21(17)25/h6-13H,4-5H2,1-3H3,(H,26,27)/b9-6+.
What are the key properties of 2-[(E)-2-(2-ethoxy-5-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?
2-[(E)-2-(2-ethoxy-5-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid has a molecular weight of 394.43 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2-ethoxy-5-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 20531099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).