2-[2-(3-methylphenoxy)ethyl]pyrimidine-5-carboxylic acid

C14H14N2O3 — CID 82168732

IUPAC2-[2-(3-methylphenoxy)ethyl]pyrimidine-5-carboxylic acid
SMILESCc1cccc(OCCc2ncc(C(=O)O)cn2)c1
InChIInChI=1S/C14H14N2O3/c1-10-3-2-4-12(7-10)19-6-5-13-15-8-11(9-16-13)14(17)18/h2-4,7-9H,5-6H2,1H3,(H,17,18)
InChIKeyOKAUQAIBVUULGC-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.10
Rot. Bonds5

About 2-[2-(3-methylphenoxy)ethyl]pyrimidine-5-carboxylic acid

2-[2-(3-methylphenoxy)ethyl]pyrimidine-5-carboxylic acid (PubChem CID 82168732) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-[2-(3-methylphenoxy)ethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-methylphenoxy)ethyl]pyrimidine-5-carboxylic acid
PubChem CID82168732
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name2-[2-(3-methylphenoxy)ethyl]pyrimidine-5-carboxylic acid
SMILESCc1cccc(OCCc2ncc(C(=O)O)cn2)c1
InChIInChI=1S/C14H14N2O3/c1-10-3-2-4-12(7-10)19-6-5-13-15-8-11(9-16-13)14(17)18/h2-4,7-9H,5-6H2,1H3,(H,17,18)
InChIKeyOKAUQAIBVUULGC-UHFFFAOYSA-N
XLogP2.10
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-phenoxyethyl)pyrimidine-5-carboxylic acid
CID 82168730
5-[(3-methylphenoxy)methyl]pyridine-3-carboxylic acid
CID 117212705
3-[2-(3-methylphenoxy)ethylamino]benzoic acid
CID 82096040
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid
CID 54855270
6-methyl-N-[2-(3-methylphenoxy)ethyl]pyridine-3-carboxamide
CID 18148810
4-[2-(3-methylphenoxy)ethylsulfinylmethyl]benzoic acid
CID 123106935
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
2-(3-methylphenoxy)ethyl butanoate
CID 13247559
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
2-[3-(3-methylphenoxy)propoxy]benzoic acid
CID 43214606
2-[3-(3-methylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 82054904

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenoxy)ethyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[2-(3-methylphenoxy)ethyl]pyrimidine-5-carboxylic acid (CID 82168732) is 2-[2-(3-methylphenoxy)ethyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[2-(3-methylphenoxy)ethyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[2-(3-methylphenoxy)ethyl]pyrimidine-5-carboxylic acid is Cc1cccc(OCCc2ncc(C(=O)O)cn2)c1.
What is the InChIKey of 2-[2-(3-methylphenoxy)ethyl]pyrimidine-5-carboxylic acid?
The InChIKey is OKAUQAIBVUULGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-10-3-2-4-12(7-10)19-6-5-13-15-8-11(9-16-13)14(17)18/h2-4,7-9H,5-6H2,1H3,(H,17,18).
What are the key properties of 2-[2-(3-methylphenoxy)ethyl]pyrimidine-5-carboxylic acid?
2-[2-(3-methylphenoxy)ethyl]pyrimidine-5-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenoxy)ethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 82168732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).