2-[4-chloro-6-(2,3-dimethylphenoxy)pyrimidin-2-yl]oxyacetic acid

C14H13ClN2O4 — CID 13413751

IUPAC2-[4-chloro-6-(2,3-dimethylphenoxy)pyrimidin-2-yl]oxyacetic acid
SMILESCc1cccc(Oc2cc(Cl)nc(OCC(=O)O)n2)c1C
InChIInChI=1S/C14H13ClN2O4/c1-8-4-3-5-10(9(8)2)21-12-6-11(15)16-14(17-12)20-7-13(18)19/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyXSTQMOJXBLZVKY-UHFFFAOYSA-N
MW308.72 g/mol
LogP3.00
Rot. Bonds5

About 2-[4-chloro-6-(2,3-dimethylphenoxy)pyrimidin-2-yl]oxyacetic acid

2-[4-chloro-6-(2,3-dimethylphenoxy)pyrimidin-2-yl]oxyacetic acid (PubChem CID 13413751) has the molecular formula C14H13ClN2O4 and a molecular weight of 308.72 g/mol. Its IUPAC name is 2-[4-chloro-6-(2,3-dimethylphenoxy)pyrimidin-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(2,3-dimethylphenoxy)pyrimidin-2-yl]oxyacetic acid
PubChem CID13413751
Molecular FormulaC14H13ClN2O4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Name2-[4-chloro-6-(2,3-dimethylphenoxy)pyrimidin-2-yl]oxyacetic acid
SMILESCc1cccc(Oc2cc(Cl)nc(OCC(=O)O)n2)c1C
InChIInChI=1S/C14H13ClN2O4/c1-8-4-3-5-10(9(8)2)21-12-6-11(15)16-14(17-12)20-7-13(18)19/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyXSTQMOJXBLZVKY-UHFFFAOYSA-N
XLogP3.00
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(2,3-dimethylphenoxy)pyrimidin-2-yl]oxyacetic acid?
The IUPAC name of 2-[4-chloro-6-(2,3-dimethylphenoxy)pyrimidin-2-yl]oxyacetic acid (CID 13413751) is 2-[4-chloro-6-(2,3-dimethylphenoxy)pyrimidin-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-chloro-6-(2,3-dimethylphenoxy)pyrimidin-2-yl]oxyacetic acid?
The canonical SMILES for 2-[4-chloro-6-(2,3-dimethylphenoxy)pyrimidin-2-yl]oxyacetic acid is Cc1cccc(Oc2cc(Cl)nc(OCC(=O)O)n2)c1C.
What is the InChIKey of 2-[4-chloro-6-(2,3-dimethylphenoxy)pyrimidin-2-yl]oxyacetic acid?
The InChIKey is XSTQMOJXBLZVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4/c1-8-4-3-5-10(9(8)2)21-12-6-11(15)16-14(17-12)20-7-13(18)19/h3-6H,7H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-chloro-6-(2,3-dimethylphenoxy)pyrimidin-2-yl]oxyacetic acid?
2-[4-chloro-6-(2,3-dimethylphenoxy)pyrimidin-2-yl]oxyacetic acid has a molecular weight of 308.72 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(2,3-dimethylphenoxy)pyrimidin-2-yl]oxyacetic acid is sourced from PubChem (CID 13413751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).