2-ethoxy-5-[2-(phenoxymethyl)pyrimidin-4-yl]benzoic acid

C20H18N2O4 — CID 56862438

IUPAC2-ethoxy-5-[2-(phenoxymethyl)pyrimidin-4-yl]benzoic acid
SMILESCCOc1ccc(-c2ccnc(COc3ccccc3)n2)cc1C(=O)O
InChIInChI=1S/C20H18N2O4/c1-2-25-18-9-8-14(12-16(18)20(23)24)17-10-11-21-19(22-17)13-26-15-6-4-3-5-7-15/h3-12H,2,13H2,1H3,(H,23,24)
InChIKeyPZLLPMUQWBHNBG-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.82
Rot. Bonds7

About 2-ethoxy-5-[2-(phenoxymethyl)pyrimidin-4-yl]benzoic acid

2-ethoxy-5-[2-(phenoxymethyl)pyrimidin-4-yl]benzoic acid (PubChem CID 56862438) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-ethoxy-5-[2-(phenoxymethyl)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-5-[2-(phenoxymethyl)pyrimidin-4-yl]benzoic acid
PubChem CID56862438
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name2-ethoxy-5-[2-(phenoxymethyl)pyrimidin-4-yl]benzoic acid
SMILESCCOc1ccc(-c2ccnc(COc3ccccc3)n2)cc1C(=O)O
InChIInChI=1S/C20H18N2O4/c1-2-25-18-9-8-14(12-16(18)20(23)24)17-10-11-21-19(22-17)13-26-15-6-4-3-5-7-15/h3-12H,2,13H2,1H3,(H,23,24)
InChIKeyPZLLPMUQWBHNBG-UHFFFAOYSA-N
XLogP3.82
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-[2-(phenoxymethyl)pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-ethoxy-5-[2-(phenoxymethyl)pyrimidin-4-yl]benzoic acid (CID 56862438) is 2-ethoxy-5-[2-(phenoxymethyl)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-ethoxy-5-[2-(phenoxymethyl)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-ethoxy-5-[2-(phenoxymethyl)pyrimidin-4-yl]benzoic acid is CCOc1ccc(-c2ccnc(COc3ccccc3)n2)cc1C(=O)O.
What is the InChIKey of 2-ethoxy-5-[2-(phenoxymethyl)pyrimidin-4-yl]benzoic acid?
The InChIKey is PZLLPMUQWBHNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-2-25-18-9-8-14(12-16(18)20(23)24)17-10-11-21-19(22-17)13-26-15-6-4-3-5-7-15/h3-12H,2,13H2,1H3,(H,23,24).
What are the key properties of 2-ethoxy-5-[2-(phenoxymethyl)pyrimidin-4-yl]benzoic acid?
2-ethoxy-5-[2-(phenoxymethyl)pyrimidin-4-yl]benzoic acid has a molecular weight of 350.37 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-[2-(phenoxymethyl)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 56862438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).