3-[4-(2-bromophenyl)pyrimidin-2-yl]-3-methylbutanoic acid

C15H15BrN2O2 — CID 116900012

IUPAC3-[4-(2-bromophenyl)pyrimidin-2-yl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1nccc(-c2ccccc2Br)n1
InChIInChI=1S/C15H15BrN2O2/c1-15(2,9-13(19)20)14-17-8-7-12(18-14)10-5-3-4-6-11(10)16/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyUKOLBVABOMLVCG-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.66
Rot. Bonds4

About 3-[4-(2-bromophenyl)pyrimidin-2-yl]-3-methylbutanoic acid

3-[4-(2-bromophenyl)pyrimidin-2-yl]-3-methylbutanoic acid (PubChem CID 116900012) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 3-[4-(2-bromophenyl)pyrimidin-2-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[4-(2-bromophenyl)pyrimidin-2-yl]-3-methylbutanoic acid
PubChem CID116900012
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name3-[4-(2-bromophenyl)pyrimidin-2-yl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1nccc(-c2ccccc2Br)n1
InChIInChI=1S/C15H15BrN2O2/c1-15(2,9-13(19)20)14-17-8-7-12(18-14)10-5-3-4-6-11(10)16/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyUKOLBVABOMLVCG-UHFFFAOYSA-N
XLogP3.66
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bromophenyl)pyrimidin-2-yl]-3-methylbutanoic acid?
The IUPAC name of 3-[4-(2-bromophenyl)pyrimidin-2-yl]-3-methylbutanoic acid (CID 116900012) is 3-[4-(2-bromophenyl)pyrimidin-2-yl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[4-(2-bromophenyl)pyrimidin-2-yl]-3-methylbutanoic acid?
The canonical SMILES for 3-[4-(2-bromophenyl)pyrimidin-2-yl]-3-methylbutanoic acid is CC(C)(CC(=O)O)c1nccc(-c2ccccc2Br)n1.
What is the InChIKey of 3-[4-(2-bromophenyl)pyrimidin-2-yl]-3-methylbutanoic acid?
The InChIKey is UKOLBVABOMLVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-15(2,9-13(19)20)14-17-8-7-12(18-14)10-5-3-4-6-11(10)16/h3-8H,9H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-(2-bromophenyl)pyrimidin-2-yl]-3-methylbutanoic acid?
3-[4-(2-bromophenyl)pyrimidin-2-yl]-3-methylbutanoic acid has a molecular weight of 335.20 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-bromophenyl)pyrimidin-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 116900012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).