2-(4-chloro-2,6-dimethylphenoxy)pyrimidine-4-carboxylic acid

C13H11ClN2O3 — CID 107554749

IUPAC2-(4-chloro-2,6-dimethylphenoxy)pyrimidine-4-carboxylic acid
SMILESCc1cc(Cl)cc(C)c1Oc1nccc(C(=O)O)n1
InChIInChI=1S/C13H11ClN2O3/c1-7-5-9(14)6-8(2)11(7)19-13-15-4-3-10(16-13)12(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyHWMRLNHQVYHPOP-UHFFFAOYSA-N
MW278.69 g/mol
LogP3.24
Rot. Bonds3

About 2-(4-chloro-2,6-dimethylphenoxy)pyrimidine-4-carboxylic acid

2-(4-chloro-2,6-dimethylphenoxy)pyrimidine-4-carboxylic acid (PubChem CID 107554749) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.69 g/mol. Its IUPAC name is 2-(4-chloro-2,6-dimethylphenoxy)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-2,6-dimethylphenoxy)pyrimidine-4-carboxylic acid
PubChem CID107554749
Molecular FormulaC13H11ClN2O3
Molecular Weight278.69 g/mol
Exact Mass278.05
IUPAC Name2-(4-chloro-2,6-dimethylphenoxy)pyrimidine-4-carboxylic acid
SMILESCc1cc(Cl)cc(C)c1Oc1nccc(C(=O)O)n1
InChIInChI=1S/C13H11ClN2O3/c1-7-5-9(14)6-8(2)11(7)19-13-15-4-3-10(16-13)12(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyHWMRLNHQVYHPOP-UHFFFAOYSA-N
XLogP3.24
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(5-Chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]pyrimidine-4-carboxylic acid
CID 10150866
6-[2-(5-Chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]pyrimidine-4-carboxylic acid
CID 44430777
6-(3-Chloro-4-methoxyphenyl)-4-pyrimidinecarboxylic acid
CID 67218427
6-(4-Chloro-3-methoxyphenyl)-4-pyrimidinecarboxylic acid
CID 71282544
2-[4-[(4-Chlorophenyl)methoxy]-3-cyanophenyl]pyrimidine-4-carboxylic acid
CID 168289109
2-[2-[5-Chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrimidine-4-carboxylic acid
CID 10127134
2-[4-(4-Chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxylic acid
CID 10154574
2-[3-(Trifluoromethyl)phenoxy]pyrimidine-4-carboxylic acid
CID 19084597
6-[2-[5-Chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrimidine-4-carboxylic acid
CID 57862519
2-(2-Fluoro-6-methoxyphenyl)pyrimidine-4-carboxylic acid
CID 83811596
2-[2-[5-Chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopentyl]pyrimidine-4-carboxylic acid
CID 142815835
2-(2,3-Difluoro-6-methoxyphenyl)pyrimidine-4-carboxylic acid
CID 146345737

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,6-dimethylphenoxy)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(4-chloro-2,6-dimethylphenoxy)pyrimidine-4-carboxylic acid (CID 107554749) is 2-(4-chloro-2,6-dimethylphenoxy)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-2,6-dimethylphenoxy)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(4-chloro-2,6-dimethylphenoxy)pyrimidine-4-carboxylic acid is Cc1cc(Cl)cc(C)c1Oc1nccc(C(=O)O)n1.
What is the InChIKey of 2-(4-chloro-2,6-dimethylphenoxy)pyrimidine-4-carboxylic acid?
The InChIKey is HWMRLNHQVYHPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-7-5-9(14)6-8(2)11(7)19-13-15-4-3-10(16-13)12(17)18/h3-6H,1-2H3,(H,17,18).
What are the key properties of 2-(4-chloro-2,6-dimethylphenoxy)pyrimidine-4-carboxylic acid?
2-(4-chloro-2,6-dimethylphenoxy)pyrimidine-4-carboxylic acid has a molecular weight of 278.69 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,6-dimethylphenoxy)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 107554749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).