3-chloro-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid

C12H9ClN2O4 — CID 114585684

IUPAC3-chloro-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid
SMILESCc1nc(Oc2ccc(C(=O)O)cc2Cl)cc(=O)[nH]1
InChIInChI=1S/C12H9ClN2O4/c1-6-14-10(16)5-11(15-6)19-9-3-2-7(12(17)18)4-8(9)13/h2-5H,1H3,(H,17,18)(H,14,15,16)
InChIKeyQJRKRMJQLXZERM-UHFFFAOYSA-N
MW280.67 g/mol
LogP2.22
Rot. Bonds3

About 3-chloro-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid

3-chloro-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid (PubChem CID 114585684) has the molecular formula C12H9ClN2O4 and a molecular weight of 280.67 g/mol. Its IUPAC name is 3-chloro-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid
PubChem CID114585684
Molecular FormulaC12H9ClN2O4
Molecular Weight280.67 g/mol
Exact Mass280.03
IUPAC Name3-chloro-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid
SMILESCc1nc(Oc2ccc(C(=O)O)cc2Cl)cc(=O)[nH]1
InChIInChI=1S/C12H9ClN2O4/c1-6-14-10(16)5-11(15-6)19-9-3-2-7(12(17)18)4-8(9)13/h2-5H,1H3,(H,17,18)(H,14,15,16)
InChIKeyQJRKRMJQLXZERM-UHFFFAOYSA-N
XLogP2.22
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid
CID 114585605
4-(2-acetyl-4-aminophenoxy)-2-methyl-1H-pyrimidin-6-one
CID 114578883
3-chloro-4-pyridin-2-yloxybenzoic acid
CID 59625693
4-(4-bromo-3,5-dimethylphenoxy)-3-chlorobenzoic acid
CID 107724901
3-chloro-4-(3-methyl-2-nitrophenoxy)benzoic acid
CID 63090546
3-chloro-4-pyridin-4-yloxybenzoic acid;hydrochloride
CID 54593353
4-(2-ethoxyphenoxy)-2-methyl-1H-pyrimidin-6-one
CID 103240999
3-chloro-4-(2,5-dichlorophenoxy)benzoic acid
CID 63513310
3-[6-(2,4-dichlorophenoxy)-2-pyridinyl]-4-methylbenzoic acid
CID 66857600
4-[2-(aminomethyl)-3-fluorophenoxy]-2-methyl-1H-pyrimidin-6-one
CID 114585940
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
3-chloro-4-phthalazin-1-yloxybenzoic acid
CID 61396381

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid?
The IUPAC name of 3-chloro-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid (CID 114585684) is 3-chloro-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid?
The canonical SMILES for 3-chloro-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid is Cc1nc(Oc2ccc(C(=O)O)cc2Cl)cc(=O)[nH]1.
What is the InChIKey of 3-chloro-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid?
The InChIKey is QJRKRMJQLXZERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4/c1-6-14-10(16)5-11(15-6)19-9-3-2-7(12(17)18)4-8(9)13/h2-5H,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 3-chloro-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid?
3-chloro-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid has a molecular weight of 280.67 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid is sourced from PubChem (CID 114585684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).