5-acetyl-2-[2-(4-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid

C16H16N2O4 — CID 82170383

IUPAC5-acetyl-2-[2-(4-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid
SMILESCC(=O)c1cnc(CCOc2ccc(C)cc2)nc1C(=O)O
InChIInChI=1S/C16H16N2O4/c1-10-3-5-12(6-4-10)22-8-7-14-17-9-13(11(2)19)15(18-14)16(20)21/h3-6,9H,7-8H2,1-2H3,(H,20,21)
InChIKeyLQGGPGYPZNCAIA-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.31
Rot. Bonds6

About 5-acetyl-2-[2-(4-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid

5-acetyl-2-[2-(4-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid (PubChem CID 82170383) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 5-acetyl-2-[2-(4-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-[2-(4-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid
PubChem CID82170383
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name5-acetyl-2-[2-(4-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid
SMILESCC(=O)c1cnc(CCOc2ccc(C)cc2)nc1C(=O)O
InChIInChI=1S/C16H16N2O4/c1-10-3-5-12(6-4-10)22-8-7-14-17-9-13(11(2)19)15(18-14)16(20)21/h3-6,9H,7-8H2,1-2H3,(H,20,21)
InChIKeyLQGGPGYPZNCAIA-UHFFFAOYSA-N
XLogP2.31
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-acetyl-2-[2-(4-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[2-(4-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-[2-(4-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid (CID 82170383) is 5-acetyl-2-[2-(4-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-[2-(4-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-[2-(4-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid is CC(=O)c1cnc(CCOc2ccc(C)cc2)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-[2-(4-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid?
The InChIKey is LQGGPGYPZNCAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-10-3-5-12(6-4-10)22-8-7-14-17-9-13(11(2)19)15(18-14)16(20)21/h3-6,9H,7-8H2,1-2H3,(H,20,21).
What are the key properties of 5-acetyl-2-[2-(4-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid?
5-acetyl-2-[2-(4-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid has a molecular weight of 300.31 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[2-(4-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82170383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).