2-[4-(2-bromophenyl)pyrimidin-2-yl]butanoic acid

C14H13BrN2O2 — CID 116903020

IUPAC2-[4-(2-bromophenyl)pyrimidin-2-yl]butanoic acid
SMILESCCC(C(=O)O)c1nccc(-c2ccccc2Br)n1
InChIInChI=1S/C14H13BrN2O2/c1-2-9(14(18)19)13-16-8-7-12(17-13)10-5-3-4-6-11(10)15/h3-9H,2H2,1H3,(H,18,19)
InChIKeyFOTHDHQHCOAKQY-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.48
Rot. Bonds4

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

2-[4-(2-bromophenyl)pyrimidin-2-yl]butanoic acid (PubChem CID 116903020) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 2-[4-(2-bromophenyl)pyrimidin-2-yl]butanoic acid.

Molecular Properties

Compound Name2-[4-(2-bromophenyl)pyrimidin-2-yl]butanoic acid
PubChem CID116903020
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name2-[4-(2-bromophenyl)pyrimidin-2-yl]butanoic acid
SMILESCCC(C(=O)O)c1nccc(-c2ccccc2Br)n1
InChIInChI=1S/C14H13BrN2O2/c1-2-9(14(18)19)13-16-8-7-12(17-13)10-5-3-4-6-11(10)15/h3-9H,2H2,1H3,(H,18,19)
InChIKeyFOTHDHQHCOAKQY-UHFFFAOYSA-N
XLogP3.48
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(2-bromophenyl)pyrimidin-2-yl]-3-methylbutanoic acid
CID 116900012
2-(4-methyl-6-pyridin-2-ylpyrimidin-2-yl)butanoic acid
CID 116896346
methyl 2-[4-(2-bromophenyl)pyrimidin-2-yl]acetate
CID 116901222
2-(2,6-dibromophenyl)butanoic acid
CID 130134758
2-[4-(1-methylpiperidin-4-yl)pyrimidin-2-yl]butanoic acid
CID 116903021
6-(2-bromophenyl)-2-methylpyridine-3-carboxylic acid
CID 112562051
2-amino-2-[4-(2-bromophenyl)-6-methylpyrimidin-2-yl]acetic acid
CID 116895771
[4-(2-bromophenyl)pyrimidin-2-yl]methanamine
CID 84711190
4-(2-bromophenyl)-N-methylpyrimidin-2-amine
CID 63548579
3-amino-3-[4-(2-methylphenyl)pyrimidin-2-yl]propanoic acid
CID 116902337
2-[4-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]propanoic acid
CID 116899938
3-[4-(2-bromophenyl)pyrimidin-2-yl]propan-1-ol
CID 116899714

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromophenyl)pyrimidin-2-yl]butanoic acid?
The IUPAC name of 2-[4-(2-bromophenyl)pyrimidin-2-yl]butanoic acid (CID 116903020) is 2-[4-(2-bromophenyl)pyrimidin-2-yl]butanoic acid.
What is the SMILES notation for 2-[4-(2-bromophenyl)pyrimidin-2-yl]butanoic acid?
The canonical SMILES for 2-[4-(2-bromophenyl)pyrimidin-2-yl]butanoic acid is CCC(C(=O)O)c1nccc(-c2ccccc2Br)n1.
What is the InChIKey of 2-[4-(2-bromophenyl)pyrimidin-2-yl]butanoic acid?
The InChIKey is FOTHDHQHCOAKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-2-9(14(18)19)13-16-8-7-12(17-13)10-5-3-4-6-11(10)15/h3-9H,2H2,1H3,(H,18,19).
What are the key properties of 2-[4-(2-bromophenyl)pyrimidin-2-yl]butanoic acid?
2-[4-(2-bromophenyl)pyrimidin-2-yl]butanoic acid has a molecular weight of 321.17 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromophenyl)pyrimidin-2-yl]butanoic acid is sourced from PubChem (CID 116903020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).