3-[2-(5-methyl-2-oxopyrimidin-1-yl)ethoxy]benzoic acid

C14H14N2O4 — CID 63205932

IUPAC3-[2-(5-methyl-2-oxopyrimidin-1-yl)ethoxy]benzoic acid
SMILESCc1cnc(=O)n(CCOc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C14H14N2O4/c1-10-8-15-14(19)16(9-10)5-6-20-12-4-2-3-11(7-12)13(17)18/h2-4,7-9H,5-6H2,1H3,(H,17,18)
InChIKeyNENIYQCKQPJCFZ-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.33
Rot. Bonds5

About 3-[2-(5-methyl-2-oxopyrimidin-1-yl)ethoxy]benzoic acid

3-[2-(5-methyl-2-oxopyrimidin-1-yl)ethoxy]benzoic acid (PubChem CID 63205932) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[2-(5-methyl-2-oxopyrimidin-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(5-methyl-2-oxopyrimidin-1-yl)ethoxy]benzoic acid
PubChem CID63205932
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name3-[2-(5-methyl-2-oxopyrimidin-1-yl)ethoxy]benzoic acid
SMILESCc1cnc(=O)n(CCOc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C14H14N2O4/c1-10-8-15-14(19)16(9-10)5-6-20-12-4-2-3-11(7-12)13(17)18/h2-4,7-9H,5-6H2,1H3,(H,17,18)
InChIKeyNENIYQCKQPJCFZ-UHFFFAOYSA-N
XLogP1.33
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzoic acid
CID 62923349
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzoic acid
CID 66085716
1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-5-methylpyrimidin-2-one
CID 63206004
3-(2-indol-1-ylethoxy)benzoic acid
CID 43532512
4-methoxy-3-[(5-methyl-2-oxopyrimidin-1-yl)methyl]benzoic acid
CID 63206349
3-[2-(4,5-dicyanoimidazol-1-yl)ethoxy]benzoic acid
CID 115944669
2-[4-[2-(5-methyl-2-oxopyrimidin-1-yl)ethoxy]phenyl]ethanethioamide
CID 63206440
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 79188544
3-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzoic acid
CID 79937643
3-(2-indazol-1-ylethoxy)benzoic acid
CID 62141673

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-methyl-2-oxopyrimidin-1-yl)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(5-methyl-2-oxopyrimidin-1-yl)ethoxy]benzoic acid (CID 63205932) is 3-[2-(5-methyl-2-oxopyrimidin-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(5-methyl-2-oxopyrimidin-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(5-methyl-2-oxopyrimidin-1-yl)ethoxy]benzoic acid is Cc1cnc(=O)n(CCOc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[2-(5-methyl-2-oxopyrimidin-1-yl)ethoxy]benzoic acid?
The InChIKey is NENIYQCKQPJCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-10-8-15-14(19)16(9-10)5-6-20-12-4-2-3-11(7-12)13(17)18/h2-4,7-9H,5-6H2,1H3,(H,17,18).
What are the key properties of 3-[2-(5-methyl-2-oxopyrimidin-1-yl)ethoxy]benzoic acid?
3-[2-(5-methyl-2-oxopyrimidin-1-yl)ethoxy]benzoic acid has a molecular weight of 274.28 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-methyl-2-oxopyrimidin-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 63205932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).