5-(2-tert-butylpyrimidin-4-yl)-2-chlorobenzoic acid

C15H15ClN2O2 — CID 54775382

IUPAC5-(2-tert-butylpyrimidin-4-yl)-2-chlorobenzoic acid
SMILESCC(C)(C)c1nccc(-c2ccc(Cl)c(C(=O)O)c2)n1
InChIInChI=1S/C15H15ClN2O2/c1-15(2,3)14-17-7-6-12(18-14)9-4-5-11(16)10(8-9)13(19)20/h4-8H,1-3H3,(H,19,20)
InChIKeyZDNLZHUJKKGMAS-UHFFFAOYSA-N
MW290.75 g/mol
LogP3.79
Rot. Bonds2

About 5-(2-tert-butylpyrimidin-4-yl)-2-chlorobenzoic acid

5-(2-tert-butylpyrimidin-4-yl)-2-chlorobenzoic acid (PubChem CID 54775382) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is 5-(2-tert-butylpyrimidin-4-yl)-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-(2-tert-butylpyrimidin-4-yl)-2-chlorobenzoic acid
PubChem CID54775382
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Name5-(2-tert-butylpyrimidin-4-yl)-2-chlorobenzoic acid
SMILESCC(C)(C)c1nccc(-c2ccc(Cl)c(C(=O)O)c2)n1
InChIInChI=1S/C15H15ClN2O2/c1-15(2,3)14-17-7-6-12(18-14)9-4-5-11(16)10(8-9)13(19)20/h4-8H,1-3H3,(H,19,20)
InChIKeyZDNLZHUJKKGMAS-UHFFFAOYSA-N
XLogP3.79
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-tert-butylpyrimidin-4-yl)-2-chlorobenzoic acid?
The IUPAC name of 5-(2-tert-butylpyrimidin-4-yl)-2-chlorobenzoic acid (CID 54775382) is 5-(2-tert-butylpyrimidin-4-yl)-2-chlorobenzoic acid.
What is the SMILES notation for 5-(2-tert-butylpyrimidin-4-yl)-2-chlorobenzoic acid?
The canonical SMILES for 5-(2-tert-butylpyrimidin-4-yl)-2-chlorobenzoic acid is CC(C)(C)c1nccc(-c2ccc(Cl)c(C(=O)O)c2)n1.
What is the InChIKey of 5-(2-tert-butylpyrimidin-4-yl)-2-chlorobenzoic acid?
The InChIKey is ZDNLZHUJKKGMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-15(2,3)14-17-7-6-12(18-14)9-4-5-11(16)10(8-9)13(19)20/h4-8H,1-3H3,(H,19,20).
What are the key properties of 5-(2-tert-butylpyrimidin-4-yl)-2-chlorobenzoic acid?
5-(2-tert-butylpyrimidin-4-yl)-2-chlorobenzoic acid has a molecular weight of 290.75 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-tert-butylpyrimidin-4-yl)-2-chlorobenzoic acid is sourced from PubChem (CID 54775382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).