3-(4-tert-butylpyrimidin-2-yl)benzoic acid

C15H16N2O2 — CID 116900113

IUPAC3-(4-tert-butylpyrimidin-2-yl)benzoic acid
SMILESCC(C)(C)c1ccnc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C15H16N2O2/c1-15(2,3)12-7-8-16-13(17-12)10-5-4-6-11(9-10)14(18)19/h4-9H,1-3H3,(H,18,19)
InChIKeyNRHDGLRTFKNJDO-UHFFFAOYSA-N
MW256.31 g/mol
LogP3.14
Rot. Bonds2

About 3-(4-tert-butylpyrimidin-2-yl)benzoic acid

3-(4-tert-butylpyrimidin-2-yl)benzoic acid (PubChem CID 116900113) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-(4-tert-butylpyrimidin-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(4-tert-butylpyrimidin-2-yl)benzoic acid
PubChem CID116900113
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name3-(4-tert-butylpyrimidin-2-yl)benzoic acid
SMILESCC(C)(C)c1ccnc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C15H16N2O2/c1-15(2,3)12-7-8-16-13(17-12)10-5-4-6-11(9-10)14(18)19/h4-9H,1-3H3,(H,18,19)
InChIKeyNRHDGLRTFKNJDO-UHFFFAOYSA-N
XLogP3.14
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid
CID 11580141
3-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid
CID 11523191
3-(2-ethylpyrimidin-4-yl)benzoic acid
CID 105485424
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(2,6-dimethyl-4-pyridinyl)benzoic acid
CID 22317581
3-(4,6-diamino-1,3,5-triazin-2-yl)benzoic acid
CID 139724485
3-(3,6-dimethylpyrazin-2-yl)benzoic acid
CID 118227401
3-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]benzoic acid
CID 121285161
3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]benzoic acid
CID 77084816
3-(2-propan-2-yl-1,3-thiazol-4-yl)benzoic acid
CID 55165398
2-tert-butyl-4-(3-carboxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 69476873
3-(2-hydrazinylpyrimidin-4-yl)benzoic acid
CID 127031221

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylpyrimidin-2-yl)benzoic acid?
The IUPAC name of 3-(4-tert-butylpyrimidin-2-yl)benzoic acid (CID 116900113) is 3-(4-tert-butylpyrimidin-2-yl)benzoic acid.
What is the SMILES notation for 3-(4-tert-butylpyrimidin-2-yl)benzoic acid?
The canonical SMILES for 3-(4-tert-butylpyrimidin-2-yl)benzoic acid is CC(C)(C)c1ccnc(-c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-(4-tert-butylpyrimidin-2-yl)benzoic acid?
The InChIKey is NRHDGLRTFKNJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-15(2,3)12-7-8-16-13(17-12)10-5-4-6-11(9-10)14(18)19/h4-9H,1-3H3,(H,18,19).
What are the key properties of 3-(4-tert-butylpyrimidin-2-yl)benzoic acid?
3-(4-tert-butylpyrimidin-2-yl)benzoic acid has a molecular weight of 256.31 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylpyrimidin-2-yl)benzoic acid is sourced from PubChem (CID 116900113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).