2-(5-chloro-2-methyl-6-oxo-1H-pyrimidin-4-yl)benzoic acid

C12H9ClN2O3 — CID 136662154

IUPAC2-(5-chloro-2-methyl-6-oxo-1H-pyrimidin-4-yl)benzoic acid
SMILESCc1nc(-c2ccccc2C(=O)O)c(Cl)c(=O)[nH]1
InChIInChI=1S/C12H9ClN2O3/c1-6-14-10(9(13)11(16)15-6)7-4-2-3-5-8(7)12(17)18/h2-5H,1H3,(H,17,18)(H,14,15,16)
InChIKeyIQEKXNOIQUFAOL-UHFFFAOYSA-N
MW264.67 g/mol
LogP2.10
Rot. Bonds2

About 2-(5-chloro-2-methyl-6-oxo-1H-pyrimidin-4-yl)benzoic acid

2-(5-chloro-2-methyl-6-oxo-1H-pyrimidin-4-yl)benzoic acid (PubChem CID 136662154) has the molecular formula C12H9ClN2O3 and a molecular weight of 264.67 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-6-oxo-1H-pyrimidin-4-yl)benzoic acid.

Molecular Properties

Compound Name2-(5-chloro-2-methyl-6-oxo-1H-pyrimidin-4-yl)benzoic acid
PubChem CID136662154
Molecular FormulaC12H9ClN2O3
Molecular Weight264.67 g/mol
Exact Mass264.03
IUPAC Name2-(5-chloro-2-methyl-6-oxo-1H-pyrimidin-4-yl)benzoic acid
SMILESCc1nc(-c2ccccc2C(=O)O)c(Cl)c(=O)[nH]1
InChIInChI=1S/C12H9ClN2O3/c1-6-14-10(9(13)11(16)15-6)7-4-2-3-5-8(7)12(17)18/h2-5H,1H3,(H,17,18)(H,14,15,16)
InChIKeyIQEKXNOIQUFAOL-UHFFFAOYSA-N
XLogP2.10
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)benzoic acid
CID 105487601
2-methyl-4,5-diphenyl-1H-pyrimidin-6-one
CID 162219901
2-(2,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid
CID 62696650
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
2,5-dimethyl-4-naphthalen-1-yl-1H-pyrimidin-6-one
CID 136691790
2-chloro-3-(2-methyl-6-oxo-1H-pyridin-4-yl)benzoic acid
CID 163208387
4-(2-chlorophenyl)-5-methyl-1H-imidazole-2-carboxylic acid
CID 105498309
2-(4,5-diphenyl-1H-imidazol-2-yl)benzoic acid
CID 2538348
2-[2-(2-phenylphenyl)phenyl]benzoic acid
CID 141238749
2-[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]benzoic acid
CID 168590388
5-(2-chlorophenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47007159
3-(2-chlorophenyl)-5,6-dimethyl-1H-pyrazin-2-one
CID 106515481

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methyl-6-oxo-1H-pyrimidin-4-yl)benzoic acid?
The IUPAC name of 2-(5-chloro-2-methyl-6-oxo-1H-pyrimidin-4-yl)benzoic acid (CID 136662154) is 2-(5-chloro-2-methyl-6-oxo-1H-pyrimidin-4-yl)benzoic acid.
What is the SMILES notation for 2-(5-chloro-2-methyl-6-oxo-1H-pyrimidin-4-yl)benzoic acid?
The canonical SMILES for 2-(5-chloro-2-methyl-6-oxo-1H-pyrimidin-4-yl)benzoic acid is Cc1nc(-c2ccccc2C(=O)O)c(Cl)c(=O)[nH]1.
What is the InChIKey of 2-(5-chloro-2-methyl-6-oxo-1H-pyrimidin-4-yl)benzoic acid?
The InChIKey is IQEKXNOIQUFAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3/c1-6-14-10(9(13)11(16)15-6)7-4-2-3-5-8(7)12(17)18/h2-5H,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-(5-chloro-2-methyl-6-oxo-1H-pyrimidin-4-yl)benzoic acid?
2-(5-chloro-2-methyl-6-oxo-1H-pyrimidin-4-yl)benzoic acid has a molecular weight of 264.67 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methyl-6-oxo-1H-pyrimidin-4-yl)benzoic acid is sourced from PubChem (CID 136662154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).