2-(4-butoxyphenyl)-4-methylpyrimidine-5-carboxylic acid

C16H18N2O3 — CID 658215

IUPAC2-(4-butoxyphenyl)-4-methylpyrimidine-5-carboxylic acid
SMILESCCCCOc1ccc(-c2ncc(C(=O)O)c(C)n2)cc1
InChIInChI=1S/C16H18N2O3/c1-3-4-9-21-13-7-5-12(6-8-13)15-17-10-14(16(19)20)11(2)18-15/h5-8,10H,3-4,9H2,1-2H3,(H,19,20)
InChIKeyYRIFGRYVUOXXLF-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.33
Rot. Bonds6

About 2-(4-butoxyphenyl)-4-methylpyrimidine-5-carboxylic acid

2-(4-butoxyphenyl)-4-methylpyrimidine-5-carboxylic acid (PubChem CID 658215) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-4-methylpyrimidine-5-carboxylic acid
PubChem CID658215
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-(4-butoxyphenyl)-4-methylpyrimidine-5-carboxylic acid
SMILESCCCCOc1ccc(-c2ncc(C(=O)O)c(C)n2)cc1
InChIInChI=1S/C16H18N2O3/c1-3-4-9-21-13-7-5-12(6-8-13)15-17-10-14(16(19)20)11(2)18-15/h5-8,10H,3-4,9H2,1-2H3,(H,19,20)
InChIKeyYRIFGRYVUOXXLF-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-butoxyphenyl)-4-methylpyrimidine-5-carboxylic acid (CID 658215) is 2-(4-butoxyphenyl)-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-butoxyphenyl)-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-butoxyphenyl)-4-methylpyrimidine-5-carboxylic acid is CCCCOc1ccc(-c2ncc(C(=O)O)c(C)n2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is YRIFGRYVUOXXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-4-9-21-13-7-5-12(6-8-13)15-17-10-14(16(19)20)11(2)18-15/h5-8,10H,3-4,9H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-butoxyphenyl)-4-methylpyrimidine-5-carboxylic acid?
2-(4-butoxyphenyl)-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 658215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).