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

C18H13ClN2O3 — CID 20555049

IUPAC2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
SMILESCc1c(/C=C/c2ccccc2Cl)nc2ccc(C(=O)O)cn2c1=O
InChIInChI=1S/C18H13ClN2O3/c1-11-15(8-6-12-4-2-3-5-14(12)19)20-16-9-7-13(18(23)24)10-21(16)17(11)22/h2-10H,1H3,(H,23,24)/b8-6+
InChIKeyVLWGIGZMKCKDNQ-SOFGYWHQSA-N
MW340.77 g/mol
LogP3.52
Rot. Bonds3

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

2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid (PubChem CID 20555049) has the molecular formula C18H13ClN2O3 and a molecular weight of 340.77 g/mol. Its IUPAC name is 2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
PubChem CID20555049
Molecular FormulaC18H13ClN2O3
Molecular Weight340.77 g/mol
Exact Mass340.06
IUPAC Name2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
SMILESCc1c(/C=C/c2ccccc2Cl)nc2ccc(C(=O)O)cn2c1=O
InChIInChI=1S/C18H13ClN2O3/c1-11-15(8-6-12-4-2-3-5-14(12)19)20-16-9-7-13(18(23)24)10-21(16)17(11)22/h2-10H,1H3,(H,23,24)/b8-6+
InChIKeyVLWGIGZMKCKDNQ-SOFGYWHQSA-N
XLogP3.52
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[2-(2-chlorophenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 54148549
2-chloro-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 165478989
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
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-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 20531101
2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 20531135
2-[2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 56635809
6-chloro-7-[2-(2-chlorophenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid
CID 54201486
2-[2-(2-chlorophenyl)ethenyl]-6-methylpyridine-3-carboxylic acid
CID 54524899

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid (CID 20555049) is 2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid is Cc1c(/C=C/c2ccccc2Cl)nc2ccc(C(=O)O)cn2c1=O.
What is the InChIKey of 2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?
The InChIKey is VLWGIGZMKCKDNQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H13ClN2O3/c1-11-15(8-6-12-4-2-3-5-14(12)19)20-16-9-7-13(18(23)24)10-21(16)17(11)22/h2-10H,1H3,(H,23,24)/b8-6+.
What are the key properties of 2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?
2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid has a molecular weight of 340.77 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2-chlorophenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 20555049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).