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

C17H20N2O2 — CID 98024860

IUPAC2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccc(C(C)(C)C)cc2)nc(C)c1C(=O)O
InChIInChI=1S/C17H20N2O2/c1-10-14(16(20)21)11(2)19-15(18-10)12-6-8-13(9-7-12)17(3,4)5/h6-9H,1-5H3,(H,20,21)
InChIKeyHJGPWFSDMGMAJC-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.76
Rot. Bonds2

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

2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid (PubChem CID 98024860) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid
PubChem CID98024860
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccc(C(C)(C)C)cc2)nc(C)c1C(=O)O
InChIInChI=1S/C17H20N2O2/c1-10-14(16(20)21)11(2)19-15(18-10)12-6-8-13(9-7-12)17(3,4)5/h6-9H,1-5H3,(H,20,21)
InChIKeyHJGPWFSDMGMAJC-UHFFFAOYSA-N
XLogP3.76
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid (CID 98024860) is 2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid is Cc1nc(-c2ccc(C(C)(C)C)cc2)nc(C)c1C(=O)O.
What is the InChIKey of 2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid?
The InChIKey is HJGPWFSDMGMAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-10-14(16(20)21)11(2)19-15(18-10)12-6-8-13(9-7-12)17(3,4)5/h6-9H,1-5H3,(H,20,21).
What are the key properties of 2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid?
2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid has a molecular weight of 284.36 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 98024860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).