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

C14H13BrN2O2 — CID 116899863

IUPAC4-[4-(3-bromophenyl)pyrimidin-2-yl]butanoic acid
SMILESO=C(O)CCCc1nccc(-c2cccc(Br)c2)n1
InChIInChI=1S/C14H13BrN2O2/c15-11-4-1-3-10(9-11)12-7-8-16-13(17-12)5-2-6-14(18)19/h1,3-4,7-9H,2,5-6H2,(H,18,19)
InChIKeyYNCZGGPNTLEOCK-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.31
Rot. Bonds5

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

4-[4-(3-bromophenyl)pyrimidin-2-yl]butanoic acid (PubChem CID 116899863) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 4-[4-(3-bromophenyl)pyrimidin-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(3-bromophenyl)pyrimidin-2-yl]butanoic acid
PubChem CID116899863
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name4-[4-(3-bromophenyl)pyrimidin-2-yl]butanoic acid
SMILESO=C(O)CCCc1nccc(-c2cccc(Br)c2)n1
InChIInChI=1S/C14H13BrN2O2/c15-11-4-1-3-10(9-11)12-7-8-16-13(17-12)5-2-6-14(18)19/h1,3-4,7-9H,2,5-6H2,(H,18,19)
InChIKeyYNCZGGPNTLEOCK-UHFFFAOYSA-N
XLogP3.31
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(3-bromophenyl)pyrimidin-2-yl]-2,2-dimethylpropanoic acid
CID 116900061
4-[5-(3-bromophenyl)-1,3-thiazol-4-yl]butanoic acid
CID 84606686
4-(4-aminopyrimidin-2-yl)butanoic acid
CID 68768286
3-(2-ethylpyrimidin-4-yl)benzoic acid
CID 105485424
4-[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]butanoic acid
CID 116894139
6-(3-bromophenyl)pyridine-2-carboxylic acid
CID 82378732
2-[4-(3-bromophenyl)-2-pyridinyl]acetic acid
CID 82378249
3-[4-(4-nitrophenyl)pyrimidin-2-yl]propanoic acid
CID 22115318
3-[2-(3-bromophenyl)-1,3-thiazol-5-yl]propanoic acid
CID 82308929
2-[4-(4-bromophenyl)pyrimidin-2-yl]ethanol
CID 116899542
4-(3-bromophenyl)-1H-imidazole-5-carboxylic acid
CID 82304699
3-[2-(3-bromophenyl)-4-chloro-1H-imidazol-5-yl]propanoic acid
CID 84608660

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-bromophenyl)pyrimidin-2-yl]butanoic acid?
The IUPAC name of 4-[4-(3-bromophenyl)pyrimidin-2-yl]butanoic acid (CID 116899863) is 4-[4-(3-bromophenyl)pyrimidin-2-yl]butanoic acid.
What is the SMILES notation for 4-[4-(3-bromophenyl)pyrimidin-2-yl]butanoic acid?
The canonical SMILES for 4-[4-(3-bromophenyl)pyrimidin-2-yl]butanoic acid is O=C(O)CCCc1nccc(-c2cccc(Br)c2)n1.
What is the InChIKey of 4-[4-(3-bromophenyl)pyrimidin-2-yl]butanoic acid?
The InChIKey is YNCZGGPNTLEOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c15-11-4-1-3-10(9-11)12-7-8-16-13(17-12)5-2-6-14(18)19/h1,3-4,7-9H,2,5-6H2,(H,18,19).
What are the key properties of 4-[4-(3-bromophenyl)pyrimidin-2-yl]butanoic acid?
4-[4-(3-bromophenyl)pyrimidin-2-yl]butanoic acid has a molecular weight of 321.17 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-bromophenyl)pyrimidin-2-yl]butanoic acid is sourced from PubChem (CID 116899863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).