2-(4-chloro-3-ethylphenoxy)pyrimidine-5-carboxylic acid

C13H11ClN2O3 — CID 113387803

IUPAC2-(4-chloro-3-ethylphenoxy)pyrimidine-5-carboxylic acid
SMILESCCc1cc(Oc2ncc(C(=O)O)cn2)ccc1Cl
InChIInChI=1S/C13H11ClN2O3/c1-2-8-5-10(3-4-11(8)14)19-13-15-6-9(7-16-13)12(17)18/h3-7H,2H2,1H3,(H,17,18)
InChIKeyKUMMZNSKYVDFMG-UHFFFAOYSA-N
MW278.69 g/mol
LogP3.18
Rot. Bonds4

About 2-(4-chloro-3-ethylphenoxy)pyrimidine-5-carboxylic acid

2-(4-chloro-3-ethylphenoxy)pyrimidine-5-carboxylic acid (PubChem CID 113387803) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.69 g/mol. Its IUPAC name is 2-(4-chloro-3-ethylphenoxy)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-3-ethylphenoxy)pyrimidine-5-carboxylic acid
PubChem CID113387803
Molecular FormulaC13H11ClN2O3
Molecular Weight278.69 g/mol
Exact Mass278.05
IUPAC Name2-(4-chloro-3-ethylphenoxy)pyrimidine-5-carboxylic acid
SMILESCCc1cc(Oc2ncc(C(=O)O)cn2)ccc1Cl
InChIInChI=1S/C13H11ClN2O3/c1-2-8-5-10(3-4-11(8)14)19-13-15-6-9(7-16-13)12(17)18/h3-7H,2H2,1H3,(H,17,18)
InChIKeyKUMMZNSKYVDFMG-UHFFFAOYSA-N
XLogP3.18
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-3-ethylphenoxy)-5-iodopyrimidine
CID 116649173
2-chloro-4-(4-chloro-3-ethylphenoxy)-6-ethoxy-1,3,5-triazine
CID 62859376
3-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid
CID 60986682
1-[5-(4-chloro-3-ethylphenoxy)-2-pyridinyl]ethanone
CID 83119327
4-chloro-3-ethylbenzoic acid
CID 21412279
2-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid
CID 104501025
6-chloro-2-(4-chloro-3-ethylphenoxy)pyridine-3-carboxylic acid
CID 63376630
5-(4-chloro-3-ethylphenoxy)thiophene-2-carboxylic acid
CID 113404029
5-chloro-2-(4-chloro-3-ethylphenoxy)benzoic acid
CID 63460743
4-[(4-chloro-3-ethylphenoxy)methyl]-3-fluorobenzoic acid
CID 63530976
5-chloro-2-(4-chloro-3-ethylphenoxy)-4-(chloromethyl)pyridine
CID 114921279
4-(4-chloro-3-ethylphenoxy)-5-(chloromethyl)-2-methylpyridine
CID 81233958

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-ethylphenoxy)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-chloro-3-ethylphenoxy)pyrimidine-5-carboxylic acid (CID 113387803) is 2-(4-chloro-3-ethylphenoxy)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-3-ethylphenoxy)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-chloro-3-ethylphenoxy)pyrimidine-5-carboxylic acid is CCc1cc(Oc2ncc(C(=O)O)cn2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-ethylphenoxy)pyrimidine-5-carboxylic acid?
The InChIKey is KUMMZNSKYVDFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-2-8-5-10(3-4-11(8)14)19-13-15-6-9(7-16-13)12(17)18/h3-7H,2H2,1H3,(H,17,18).
What are the key properties of 2-(4-chloro-3-ethylphenoxy)pyrimidine-5-carboxylic acid?
2-(4-chloro-3-ethylphenoxy)pyrimidine-5-carboxylic acid has a molecular weight of 278.69 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-ethylphenoxy)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 113387803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).