2-[ethoxy(phenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid

C16H18N2O3 — CID 116775115

IUPAC2-[ethoxy(phenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid
SMILESCCOC(c1ccccc1)c1ncc(C(=O)O)c(CC)n1
InChIInChI=1S/C16H18N2O3/c1-3-13-12(16(19)20)10-17-15(18-13)14(21-4-2)11-8-6-5-7-9-11/h5-10,14H,3-4H2,1-2H3,(H,19,20)
InChIKeyGIPFQGGWOVVZTF-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.86
Rot. Bonds6

About 2-[ethoxy(phenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid

2-[ethoxy(phenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid (PubChem CID 116775115) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[ethoxy(phenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[ethoxy(phenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid
PubChem CID116775115
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-[ethoxy(phenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid
SMILESCCOC(c1ccccc1)c1ncc(C(=O)O)c(CC)n1
InChIInChI=1S/C16H18N2O3/c1-3-13-12(16(19)20)10-17-15(18-13)14(21-4-2)11-8-6-5-7-9-11/h5-10,14H,3-4H2,1-2H3,(H,19,20)
InChIKeyGIPFQGGWOVVZTF-UHFFFAOYSA-N
XLogP2.86
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[ethoxy(phenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[ethoxy(phenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid (CID 116775115) is 2-[ethoxy(phenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[ethoxy(phenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[ethoxy(phenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid is CCOC(c1ccccc1)c1ncc(C(=O)O)c(CC)n1.
What is the InChIKey of 2-[ethoxy(phenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid?
The InChIKey is GIPFQGGWOVVZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-13-12(16(19)20)10-17-15(18-13)14(21-4-2)11-8-6-5-7-9-11/h5-10,14H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 2-[ethoxy(phenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid?
2-[ethoxy(phenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethoxy(phenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 116775115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).