2-bromo-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid

C12H9BrN2O2S — CID 107282668

IUPAC2-bromo-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid
SMILESCc1ccnc(Sc2ccc(C(=O)O)c(Br)c2)n1
InChIInChI=1S/C12H9BrN2O2S/c1-7-4-5-14-12(15-7)18-8-2-3-9(11(16)17)10(13)6-8/h2-6H,1H3,(H,16,17)
InChIKeyOTIJXIUSLOQLOQ-UHFFFAOYSA-N
MW325.19 g/mol
LogP3.40
Rot. Bonds3

About 2-bromo-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid

2-bromo-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid (PubChem CID 107282668) has the molecular formula C12H9BrN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is 2-bromo-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-bromo-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid
PubChem CID107282668
Molecular FormulaC12H9BrN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.96
IUPAC Name2-bromo-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid
SMILESCc1ccnc(Sc2ccc(C(=O)O)c(Br)c2)n1
InChIInChI=1S/C12H9BrN2O2S/c1-7-4-5-14-12(15-7)18-8-2-3-9(11(16)17)10(13)6-8/h2-6H,1H3,(H,16,17)
InChIKeyOTIJXIUSLOQLOQ-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

2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 81293892
4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 62701786
2-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid
CID 107282647
2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid
CID 62303956
6-methyl-2-(4-methylpyrimidin-2-yl)sulfanylpyrimidine-4-carboxylic acid
CID 107555192
2-bromo-4-(4-propan-2-ylphenyl)sulfanylbenzoic acid
CID 107282634
2-bromo-5-quinazolin-2-ylsulfanylbenzoic acid
CID 114788766
2-amino-4-fluoro-5-(4-methylpyrimidin-2-yl)sulfanylbenzamide
CID 62269451
6-methyl-2-pyrimidin-2-ylsulfanylpyridine-3-carboxylic acid
CID 62701272
6-(4-methylpyrimidin-2-yl)sulfanylpyridine-2-carboxylic acid
CID 62269247
4,5-bis[(4-methylpyrimidin-2-yl)sulfanyl]benzene-1,2-diol
CID 102477805
2-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-4-methylpyrimidine
CID 114870886

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid?
The IUPAC name of 2-bromo-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid (CID 107282668) is 2-bromo-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-bromo-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-bromo-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid is Cc1ccnc(Sc2ccc(C(=O)O)c(Br)c2)n1.
What is the InChIKey of 2-bromo-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid?
The InChIKey is OTIJXIUSLOQLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2S/c1-7-4-5-14-12(15-7)18-8-2-3-9(11(16)17)10(13)6-8/h2-6H,1H3,(H,16,17).
What are the key properties of 2-bromo-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid?
2-bromo-4-(4-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-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 107282668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).