2-(4-tert-butyl-2-hydroxyphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid

C17H20N2O3 — CID 153315877

IUPAC2-(4-tert-butyl-2-hydroxyphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccc(C(C)(C)C)cc2O)nc(C)c1C(=O)O
InChIInChI=1S/C17H20N2O3/c1-9-14(16(21)22)10(2)19-15(18-9)12-7-6-11(8-13(12)20)17(3,4)5/h6-8,20H,1-5H3,(H,21,22)
InChIKeyZJFNQCMLBWUGNH-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.46
Rot. Bonds2

About 2-(4-tert-butyl-2-hydroxyphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid

2-(4-tert-butyl-2-hydroxyphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid (PubChem CID 153315877) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-hydroxyphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-tert-butyl-2-hydroxyphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid
PubChem CID153315877
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name2-(4-tert-butyl-2-hydroxyphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccc(C(C)(C)C)cc2O)nc(C)c1C(=O)O
InChIInChI=1S/C17H20N2O3/c1-9-14(16(21)22)10(2)19-15(18-9)12-7-6-11(8-13(12)20)17(3,4)5/h6-8,20H,1-5H3,(H,21,22)
InChIKeyZJFNQCMLBWUGNH-UHFFFAOYSA-N
XLogP3.46
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-tert-butyl-2-hydroxyphenyl)-4,6-dimethylpyrimidine-5-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 2-(4-tert-butyl-2-hydroxyphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-tert-butyl-2-hydroxyphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid (CID 153315877) is 2-(4-tert-butyl-2-hydroxyphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-tert-butyl-2-hydroxyphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-tert-butyl-2-hydroxyphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid is Cc1nc(-c2ccc(C(C)(C)C)cc2O)nc(C)c1C(=O)O.
What is the InChIKey of 2-(4-tert-butyl-2-hydroxyphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid?
The InChIKey is ZJFNQCMLBWUGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-9-14(16(21)22)10(2)19-15(18-9)12-7-6-11(8-13(12)20)17(3,4)5/h6-8,20H,1-5H3,(H,21,22).
What are the key properties of 2-(4-tert-butyl-2-hydroxyphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid?
2-(4-tert-butyl-2-hydroxyphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-hydroxyphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 153315877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).