2-bromo-6-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid

C12H9BrN2O2S — CID 114888791

IUPAC2-bromo-6-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid
SMILESCc1cnc(Sc2cccc(Br)c2C(=O)O)nc1
InChIInChI=1S/C12H9BrN2O2S/c1-7-5-14-12(15-6-7)18-9-4-2-3-8(13)10(9)11(16)17/h2-6H,1H3,(H,16,17)
InChIKeyMBCMJUIEBQRVEW-UHFFFAOYSA-N
MW325.19 g/mol
LogP3.40
Rot. Bonds3

About 2-bromo-6-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid

2-bromo-6-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid (PubChem CID 114888791) has the molecular formula C12H9BrN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is 2-bromo-6-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-bromo-6-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid
PubChem CID114888791
Molecular FormulaC12H9BrN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.96
IUPAC Name2-bromo-6-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid
SMILESCc1cnc(Sc2cccc(Br)c2C(=O)O)nc1
InChIInChI=1S/C12H9BrN2O2S/c1-7-5-14-12(15-6-7)18-9-4-2-3-8(13)10(9)11(16)17/h2-6H,1H3,(H,16,17)
InChIKeyMBCMJUIEBQRVEW-UHFFFAOYSA-N
XLogP3.40
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Fluoro-2-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 55100337
3-Fluoro-4-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 55105907
3-Fluoro-4-pyrimidin-2-ylsulfanylbenzoic acid
CID 55106048
5-Fluoro-2-pyrimidin-2-ylsulfanylbenzoic acid
CID 55232296
3-Fluoro-2-pyrimidin-2-ylsulfanylbenzoic acid
CID 62649230
2-Pyrimidin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid
CID 62701436
2-(5-Methylpyrimidin-2-yl)sulfanyl-5-(trifluoromethyl)benzoic acid
CID 62702481
4-(5-Methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 62702639
3,5-Difluoro-4-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 63185527
5-Fluoro-2-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 63673175
5-Fluoro-2-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 63673845
3-Fluoro-4-pyrimidin-4-ylsulfanylbenzoic acid
CID 63696810

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid?
The IUPAC name of 2-bromo-6-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid (CID 114888791) is 2-bromo-6-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-bromo-6-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-bromo-6-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid is Cc1cnc(Sc2cccc(Br)c2C(=O)O)nc1.
What is the InChIKey of 2-bromo-6-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid?
The InChIKey is MBCMJUIEBQRVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2S/c1-7-5-14-12(15-6-7)18-9-4-2-3-8(13)10(9)11(16)17/h2-6H,1H3,(H,16,17).
What are the key properties of 2-bromo-6-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid?
2-bromo-6-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid has a molecular weight of 325.19 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 114888791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).