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

C14H13ClN2O3 — CID 107554750

IUPAC2-(4-chloro-2,6-dimethylphenoxy)-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(Oc2c(C)cc(Cl)cc2C)n1
InChIInChI=1S/C14H13ClN2O3/c1-7-4-10(15)5-8(2)12(7)20-14-16-9(3)6-11(17-14)13(18)19/h4-6H,1-3H3,(H,18,19)
InChIKeyOBGSFFFLCHODIY-UHFFFAOYSA-N
MW292.72 g/mol
LogP3.55
Rot. Bonds3

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

2-(4-chloro-2,6-dimethylphenoxy)-6-methylpyrimidine-4-carboxylic acid (PubChem CID 107554750) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is 2-(4-chloro-2,6-dimethylphenoxy)-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-2,6-dimethylphenoxy)-6-methylpyrimidine-4-carboxylic acid
PubChem CID107554750
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name2-(4-chloro-2,6-dimethylphenoxy)-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(Oc2c(C)cc(Cl)cc2C)n1
InChIInChI=1S/C14H13ClN2O3/c1-7-4-10(15)5-8(2)12(7)20-14-16-9(3)6-11(17-14)13(18)19/h4-6H,1-3H3,(H,18,19)
InChIKeyOBGSFFFLCHODIY-UHFFFAOYSA-N
XLogP3.55
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,6-dimethylphenoxy)-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-(4-chloro-2,6-dimethylphenoxy)-6-methylpyrimidine-4-carboxylic acid (CID 107554750) is 2-(4-chloro-2,6-dimethylphenoxy)-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-2,6-dimethylphenoxy)-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(4-chloro-2,6-dimethylphenoxy)-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(Oc2c(C)cc(Cl)cc2C)n1.
What is the InChIKey of 2-(4-chloro-2,6-dimethylphenoxy)-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is OBGSFFFLCHODIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-7-4-10(15)5-8(2)12(7)20-14-16-9(3)6-11(17-14)13(18)19/h4-6H,1-3H3,(H,18,19).
What are the key properties of 2-(4-chloro-2,6-dimethylphenoxy)-6-methylpyrimidine-4-carboxylic acid?
2-(4-chloro-2,6-dimethylphenoxy)-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 292.72 g/mol, XLogP of 3.55, 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)-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 107554750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).