5-bromo-2-(thiolan-2-yl)pyrimidine-4-carboxylic acid

C9H9BrN2O2S — CID 106512127

IUPAC5-bromo-2-(thiolan-2-yl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(C2CCCS2)ncc1Br
InChIInChI=1S/C9H9BrN2O2S/c10-5-4-11-8(6-2-1-3-15-6)12-7(5)9(13)14/h4,6H,1-3H2,(H,13,14)
InChIKeyMFNVKMAESJIJCC-UHFFFAOYSA-N
MW289.15 g/mol
LogP2.51
Rot. Bonds2

About 5-bromo-2-(thiolan-2-yl)pyrimidine-4-carboxylic acid

5-bromo-2-(thiolan-2-yl)pyrimidine-4-carboxylic acid (PubChem CID 106512127) has the molecular formula C9H9BrN2O2S and a molecular weight of 289.15 g/mol. Its IUPAC name is 5-bromo-2-(thiolan-2-yl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(thiolan-2-yl)pyrimidine-4-carboxylic acid
PubChem CID106512127
Molecular FormulaC9H9BrN2O2S
Molecular Weight289.15 g/mol
Exact Mass287.96
IUPAC Name5-bromo-2-(thiolan-2-yl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(C2CCCS2)ncc1Br
InChIInChI=1S/C9H9BrN2O2S/c10-5-4-11-8(6-2-1-3-15-6)12-7(5)9(13)14/h4,6H,1-3H2,(H,13,14)
InChIKeyMFNVKMAESJIJCC-UHFFFAOYSA-N
XLogP2.51
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.15
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-bromo-2-(thiolan-2-yl)pyrimidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(thiolan-2-yl)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-bromo-2-(thiolan-2-yl)pyrimidine-4-carboxylic acid (CID 106512127) is 5-bromo-2-(thiolan-2-yl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(thiolan-2-yl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-bromo-2-(thiolan-2-yl)pyrimidine-4-carboxylic acid is O=C(O)c1nc(C2CCCS2)ncc1Br.
What is the InChIKey of 5-bromo-2-(thiolan-2-yl)pyrimidine-4-carboxylic acid?
The InChIKey is MFNVKMAESJIJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2S/c10-5-4-11-8(6-2-1-3-15-6)12-7(5)9(13)14/h4,6H,1-3H2,(H,13,14).
What are the key properties of 5-bromo-2-(thiolan-2-yl)pyrimidine-4-carboxylic acid?
5-bromo-2-(thiolan-2-yl)pyrimidine-4-carboxylic acid has a molecular weight of 289.15 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(thiolan-2-yl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 106512127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).