5-(4-bromobut-1-ynyl)pyrimidine-2-carboxylic acid

C9H7BrN2O2 — CID 170466052

IUPAC5-(4-bromobut-1-ynyl)pyrimidine-2-carboxylic acid
SMILESO=C(O)c1ncc(C#CCCBr)cn1
InChIInChI=1S/C9H7BrN2O2/c10-4-2-1-3-7-5-11-8(9(13)14)12-6-7/h5-6H,2,4H2,(H,13,14)
InChIKeyWJEDYHAMOGLLNN-UHFFFAOYSA-N
MW255.07 g/mol
LogP1.31
Rot. Bonds2

About 5-(4-bromobut-1-ynyl)pyrimidine-2-carboxylic acid

5-(4-bromobut-1-ynyl)pyrimidine-2-carboxylic acid (PubChem CID 170466052) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is 5-(4-bromobut-1-ynyl)pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-bromobut-1-ynyl)pyrimidine-2-carboxylic acid
PubChem CID170466052
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Name5-(4-bromobut-1-ynyl)pyrimidine-2-carboxylic acid
SMILESO=C(O)c1ncc(C#CCCBr)cn1
InChIInChI=1S/C9H7BrN2O2/c10-4-2-1-3-7-5-11-8(9(13)14)12-6-7/h5-6H,2,4H2,(H,13,14)
InChIKeyWJEDYHAMOGLLNN-UHFFFAOYSA-N
XLogP1.31
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-bromobut-1-ynyl)phenoxy]acetic acid
CID 170466677
4-(4-bromobut-1-ynyl)thiophene-2-carboxylic acid
CID 170465650
2-amino-4-(4-bromobut-1-ynyl)benzoic acid
CID 170466531
1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
CID 170465992
5-[2-(3-chlorophenyl)ethynyl]pyrimidine-2-carboxylic acid
CID 90102723
5-(4-bromobut-1-ynyl)-2-chloro-3-nitropyridine
CID 170466432
5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid
CID 170466974
2-amino-1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
CID 170466552
6-(4-bromobut-1-ynyl)-1H-pyrrolo[3,2-b]pyridine
CID 170466224
1-[4-(4-bromobut-1-ynyl)phenyl]-2-methylpropan-1-one
CID 170466655
4-(4-bromobut-1-ynyl)-2,3,5,6-tetrafluorobenzoic acid
CID 170467010
5-(4-bromobut-1-ynyl)-2-(2,2,2-trifluoroethoxy)pyridine
CID 170466988

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobut-1-ynyl)pyrimidine-2-carboxylic acid?
The IUPAC name of 5-(4-bromobut-1-ynyl)pyrimidine-2-carboxylic acid (CID 170466052) is 5-(4-bromobut-1-ynyl)pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-(4-bromobut-1-ynyl)pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-(4-bromobut-1-ynyl)pyrimidine-2-carboxylic acid is O=C(O)c1ncc(C#CCCBr)cn1.
What is the InChIKey of 5-(4-bromobut-1-ynyl)pyrimidine-2-carboxylic acid?
The InChIKey is WJEDYHAMOGLLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c10-4-2-1-3-7-5-11-8(9(13)14)12-6-7/h5-6H,2,4H2,(H,13,14).
What are the key properties of 5-(4-bromobut-1-ynyl)pyrimidine-2-carboxylic acid?
5-(4-bromobut-1-ynyl)pyrimidine-2-carboxylic acid has a molecular weight of 255.07 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobut-1-ynyl)pyrimidine-2-carboxylic acid is sourced from PubChem (CID 170466052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).