6-(4-chloro-3-methylphenoxy)pyrimidine-4-carboxylic acid

C12H9ClN2O3 — CID 116820276

IUPAC6-(4-chloro-3-methylphenoxy)pyrimidine-4-carboxylic acid
SMILESCc1cc(Oc2cc(C(=O)O)ncn2)ccc1Cl
InChIInChI=1S/C12H9ClN2O3/c1-7-4-8(2-3-9(7)13)18-11-5-10(12(16)17)14-6-15-11/h2-6H,1H3,(H,16,17)
InChIKeyYHDYEEXYXCXLFI-UHFFFAOYSA-N
MW264.67 g/mol
LogP2.93
Rot. Bonds3

About 6-(4-chloro-3-methylphenoxy)pyrimidine-4-carboxylic acid

6-(4-chloro-3-methylphenoxy)pyrimidine-4-carboxylic acid (PubChem CID 116820276) has the molecular formula C12H9ClN2O3 and a molecular weight of 264.67 g/mol. Its IUPAC name is 6-(4-chloro-3-methylphenoxy)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-(4-chloro-3-methylphenoxy)pyrimidine-4-carboxylic acid
PubChem CID116820276
Molecular FormulaC12H9ClN2O3
Molecular Weight264.67 g/mol
Exact Mass264.03
IUPAC Name6-(4-chloro-3-methylphenoxy)pyrimidine-4-carboxylic acid
SMILESCc1cc(Oc2cc(C(=O)O)ncn2)ccc1Cl
InChIInChI=1S/C12H9ClN2O3/c1-7-4-8(2-3-9(7)13)18-11-5-10(12(16)17)14-6-15-11/h2-6H,1H3,(H,16,17)
InChIKeyYHDYEEXYXCXLFI-UHFFFAOYSA-N
XLogP2.93
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 24715350
[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]hydrazine
CID 80917345
2-chloro-5-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid
CID 106973535
[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone
CID 83287821
6-quinolin-6-yloxypyrimidine-4-carboxylic acid
CID 116820273
[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-phenylmethanone
CID 83287799
1-[(2R)-4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 93296593
[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 83287819
1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 83287810
2-amino-5-(4-chloro-3-methylphenoxy)benzoic acid
CID 60986913
[(2R)-4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone
CID 93296598
[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone
CID 83281305

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3-methylphenoxy)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-(4-chloro-3-methylphenoxy)pyrimidine-4-carboxylic acid (CID 116820276) is 6-(4-chloro-3-methylphenoxy)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-(4-chloro-3-methylphenoxy)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-(4-chloro-3-methylphenoxy)pyrimidine-4-carboxylic acid is Cc1cc(Oc2cc(C(=O)O)ncn2)ccc1Cl.
What is the InChIKey of 6-(4-chloro-3-methylphenoxy)pyrimidine-4-carboxylic acid?
The InChIKey is YHDYEEXYXCXLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3/c1-7-4-8(2-3-9(7)13)18-11-5-10(12(16)17)14-6-15-11/h2-6H,1H3,(H,16,17).
What are the key properties of 6-(4-chloro-3-methylphenoxy)pyrimidine-4-carboxylic acid?
6-(4-chloro-3-methylphenoxy)pyrimidine-4-carboxylic acid has a molecular weight of 264.67 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-methylphenoxy)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 116820276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).