6-chloro-2-[2-(2-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid

C14H13ClN2O3 — CID 82168842

IUPAC6-chloro-2-[2-(2-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid
SMILESCc1ccccc1OCCc1nc(Cl)cc(C(=O)O)n1
InChIInChI=1S/C14H13ClN2O3/c1-9-4-2-3-5-11(9)20-7-6-13-16-10(14(18)19)8-12(15)17-13/h2-5,8H,6-7H2,1H3,(H,18,19)
InChIKeyPKNUCJQUEWARRW-UHFFFAOYSA-N
MW292.72 g/mol
LogP2.76
Rot. Bonds5

About 6-chloro-2-[2-(2-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid

6-chloro-2-[2-(2-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid (PubChem CID 82168842) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is 6-chloro-2-[2-(2-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[2-(2-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid
PubChem CID82168842
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name6-chloro-2-[2-(2-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid
SMILESCc1ccccc1OCCc1nc(Cl)cc(C(=O)O)n1
InChIInChI=1S/C14H13ClN2O3/c1-9-4-2-3-5-11(9)20-7-6-13-16-10(14(18)19)8-12(15)17-13/h2-5,8H,6-7H2,1H3,(H,18,19)
InChIKeyPKNUCJQUEWARRW-UHFFFAOYSA-N
XLogP2.76
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-2-(phenoxymethyl)pyrimidine-4-carboxylic acid
CID 82168815
2-[2-(2-ethylphenoxy)ethyl]-6-(methylamino)pyrimidine-4-carboxylic acid
CID 82169776
6-chloro-2-[(3-methylphenoxy)methyl]pyrimidine-4-carboxylic acid
CID 82168817
4,6-dichloro-2-[2-(2-fluorophenoxy)ethyl]pyrimidine
CID 82169669
6-chloro-2-(2-methylphenyl)pyrimidine-4-carboxylic acid
CID 82168765
4-methyl-2-[2-(2-methylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 4874792
6-methyl-2-(2-phenylethyl)pyrimidine-4-carboxylic acid
CID 62744842
6-chloro-2-(sulfanylmethyl)pyrimidine-4-carboxylic acid
CID 57070410
5-[2-(2-methylphenoxy)ethyl]-1,3-oxazole-4-carboxylic acid
CID 82086418
2-[2-(2-methylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 82191076
4-methyl-2-[2-(2-methylphenoxy)ethoxy]benzoic acid
CID 60651665
6-chloro-2-[(4-chlorophenyl)methyl]pyrimidine-4-carboxylic acid
CID 82168804

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-(2-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-chloro-2-[2-(2-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid (CID 82168842) is 6-chloro-2-[2-(2-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[2-(2-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-chloro-2-[2-(2-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid is Cc1ccccc1OCCc1nc(Cl)cc(C(=O)O)n1.
What is the InChIKey of 6-chloro-2-[2-(2-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid?
The InChIKey is PKNUCJQUEWARRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-9-4-2-3-5-11(9)20-7-6-13-16-10(14(18)19)8-12(15)17-13/h2-5,8H,6-7H2,1H3,(H,18,19).
What are the key properties of 6-chloro-2-[2-(2-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid?
6-chloro-2-[2-(2-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid has a molecular weight of 292.72 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-(2-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82168842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).