1-(5-bromopyrimidin-4-yl)cyclobutane-1-carboxylic acid

C9H9BrN2O2 — CID 126980275

IUPAC1-(5-bromopyrimidin-4-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ncncc2Br)CCC1
InChIInChI=1S/C9H9BrN2O2/c10-6-4-11-5-12-7(6)9(8(13)14)2-1-3-9/h4-5H,1-3H2,(H,13,14)
InChIKeyAXZOGVGDWIDFRR-UHFFFAOYSA-N
MW257.09 g/mol
LogP1.75
Rot. Bonds2

About 1-(5-bromopyrimidin-4-yl)cyclobutane-1-carboxylic acid

1-(5-bromopyrimidin-4-yl)cyclobutane-1-carboxylic acid (PubChem CID 126980275) has the molecular formula C9H9BrN2O2 and a molecular weight of 257.09 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-4-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromopyrimidin-4-yl)cyclobutane-1-carboxylic acid
PubChem CID126980275
Molecular FormulaC9H9BrN2O2
Molecular Weight257.09 g/mol
Exact Mass255.98
IUPAC Name1-(5-bromopyrimidin-4-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ncncc2Br)CCC1
InChIInChI=1S/C9H9BrN2O2/c10-6-4-11-5-12-7(6)9(8(13)14)2-1-3-9/h4-5H,1-3H2,(H,13,14)
InChIKeyAXZOGVGDWIDFRR-UHFFFAOYSA-N
XLogP1.75
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-pyridinyl)cyclobutane-1-carboxylic acid
CID 67973232
5-bromopyrimidine-4-carboxylic acid
CID 21329200
1-(2-bromo-1,3-thiazol-5-yl)cyclopentane-1-carboxylic acid
CID 177324098
1-pyridin-4-ylcyclobutane-1-carboxylic acid
CID 55265399
1-(5,6,7,8-tetrahydroquinazolin-4-yl)cyclopropane-1-carboxylic acid
CID 83859081
1-pyrazin-2-ylcyclohexane-1-carboxylic acid
CID 96767473
1-(3-bromo-5-fluoro-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117462812
9-oxobicyclo[3.3.1]nonane-1,5-dicarboxylic acid
CID 91401629
1-(5-methoxypyrimidin-2-yl)cyclobutane-1-carboxylic acid
CID 84780117
1-(6-bromo-2,3-dihydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117462709
1-(2-bromo-6-chlorophenyl)cyclobutane-1-carboxylic acid
CID 117467914
1-(3-bromo-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117481805

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrimidin-4-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(5-bromopyrimidin-4-yl)cyclobutane-1-carboxylic acid (CID 126980275) is 1-(5-bromopyrimidin-4-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(5-bromopyrimidin-4-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(5-bromopyrimidin-4-yl)cyclobutane-1-carboxylic acid is O=C(O)C1(c2ncncc2Br)CCC1.
What is the InChIKey of 1-(5-bromopyrimidin-4-yl)cyclobutane-1-carboxylic acid?
The InChIKey is AXZOGVGDWIDFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2/c10-6-4-11-5-12-7(6)9(8(13)14)2-1-3-9/h4-5H,1-3H2,(H,13,14).
What are the key properties of 1-(5-bromopyrimidin-4-yl)cyclobutane-1-carboxylic acid?
1-(5-bromopyrimidin-4-yl)cyclobutane-1-carboxylic acid has a molecular weight of 257.09 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopyrimidin-4-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 126980275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).