2-chloro-5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid

C13H12ClN3O3 — CID 136958542

IUPAC2-chloro-5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid
SMILESCCc1nc(Nc2ccc(Cl)c(C(=O)O)c2)cc(=O)[nH]1
InChIInChI=1S/C13H12ClN3O3/c1-2-10-16-11(6-12(18)17-10)15-7-3-4-9(14)8(5-7)13(19)20/h3-6H,2H2,1H3,(H,19,20)(H2,15,16,17,18)
InChIKeyMAWFZOXVKQPXHQ-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.43
Rot. Bonds4

About 2-chloro-5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid

2-chloro-5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid (PubChem CID 136958542) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 2-chloro-5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid
PubChem CID136958542
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name2-chloro-5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid
SMILESCCc1nc(Nc2ccc(Cl)c(C(=O)O)c2)cc(=O)[nH]1
InChIInChI=1S/C13H12ClN3O3/c1-2-10-16-11(6-12(18)17-10)15-7-3-4-9(14)8(5-7)13(19)20/h3-6H,2H2,1H3,(H,19,20)(H2,15,16,17,18)
InChIKeyMAWFZOXVKQPXHQ-UHFFFAOYSA-N
XLogP2.43
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylbenzoic acid
CID 136958715
2-chloro-5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66333309
4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-fluorobenzoic acid
CID 136958898
2-chloro-5-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid
CID 65272830
2-chloro-5-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66331229
4-[2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid
CID 136958484
2-methoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid
CID 136829861
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-2-phenylpropanoic acid
CID 136958764
4-[(3-chloro-4-fluorophenyl)methylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136975453
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
CID 136958442
4-[2-(aminomethyl)anilino]-2-ethyl-1H-pyrimidin-6-one
CID 137008361
4-[(2,5-dimethylpyrrol-1-yl)amino]-2-ethyl-1H-pyrimidin-6-one
CID 136976280

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 2-chloro-5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid (CID 136958542) is 2-chloro-5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid is CCc1nc(Nc2ccc(Cl)c(C(=O)O)c2)cc(=O)[nH]1.
What is the InChIKey of 2-chloro-5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid?
The InChIKey is MAWFZOXVKQPXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-2-10-16-11(6-12(18)17-10)15-7-3-4-9(14)8(5-7)13(19)20/h3-6H,2H2,1H3,(H,19,20)(H2,15,16,17,18).
What are the key properties of 2-chloro-5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid?
2-chloro-5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid has a molecular weight of 293.71 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 136958542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).