3-benzyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid

C16H12N2O4 — CID 136756841

IUPAC3-benzyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid
SMILESO=C(O)c1cccn2c(=O)c(Cc3ccccc3)c(O)nc12
InChIInChI=1S/C16H12N2O4/c19-14-12(9-10-5-2-1-3-6-10)15(20)18-8-4-7-11(16(21)22)13(18)17-14/h1-8,19H,9H2,(H,21,22)
InChIKeyCEESKFJFMHAJBO-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.69
Rot. Bonds3

About 3-benzyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid

3-benzyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid (PubChem CID 136756841) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 3-benzyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid
PubChem CID136756841
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name3-benzyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid
SMILESO=C(O)c1cccn2c(=O)c(Cc3ccccc3)c(O)nc12
InChIInChI=1S/C16H12N2O4/c19-14-12(9-10-5-2-1-3-6-10)15(20)18-8-4-7-11(16(21)22)13(18)17-14/h1-8,19H,9H2,(H,21,22)
InChIKeyCEESKFJFMHAJBO-UHFFFAOYSA-N
XLogP1.69
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-9-hydroxy-2-methylpyrido[1,2-a]pyrimidin-4-one
CID 13243149
6-benzyl-7-hydroxy-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 137304098
3-benzyl-1-chloroimidazo[1,5-a]pyridine-8-carboxylic acid
CID 117252376
3-benzyl-8-hydroxyimidazo[1,5-a]pyridine-1-carboxylic acid
CID 117252385
3-[(3-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 117147677
3-methyl-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid;hydrochloride
CID 52983714
3-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 117147696
2-[[4-[(2-carboxy-6-hydroxyphenyl)methyl]phenyl]methyl]-3-hydroxybenzoic acid
CID 70452171
3-(phenoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 82058940
2-benzyl-3,4-dihydroxybenzoic acid
CID 22593474
3-ethylimidazo[1,5-a]pyridine-1,8-dicarboxylic acid
CID 117252398
3-[(3-hydroxyphenyl)methyl]imidazo[1,5-a]pyridine-8-carboxylic acid
CID 117147680

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid?
The IUPAC name of 3-benzyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid (CID 136756841) is 3-benzyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid.
What is the SMILES notation for 3-benzyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid?
The canonical SMILES for 3-benzyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid is O=C(O)c1cccn2c(=O)c(Cc3ccccc3)c(O)nc12.
What is the InChIKey of 3-benzyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid?
The InChIKey is CEESKFJFMHAJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c19-14-12(9-10-5-2-1-3-6-10)15(20)18-8-4-7-11(16(21)22)13(18)17-14/h1-8,19H,9H2,(H,21,22).
What are the key properties of 3-benzyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid?
3-benzyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid has a molecular weight of 296.28 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid is sourced from PubChem (CID 136756841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).