2-(5-bromopyrimidin-4-yl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid

C12H10BrN3O2S — CID 66342753

IUPAC2-(5-bromopyrimidin-4-yl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(Sc2ncncc2Br)n1
InChIInChI=1S/C12H10BrN3O2S/c1-6-3-7(2)16-11(9(6)12(17)18)19-10-8(13)4-14-5-15-10/h3-5H,1-2H3,(H,17,18)
InChIKeyGHJZANNFDOKQGD-UHFFFAOYSA-N
MW340.20 g/mol
LogP3.10
Rot. Bonds3

About 2-(5-bromopyrimidin-4-yl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid

2-(5-bromopyrimidin-4-yl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 66342753) has the molecular formula C12H10BrN3O2S and a molecular weight of 340.20 g/mol. Its IUPAC name is 2-(5-bromopyrimidin-4-yl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(5-bromopyrimidin-4-yl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID66342753
Molecular FormulaC12H10BrN3O2S
Molecular Weight340.20 g/mol
Exact Mass338.97
IUPAC Name2-(5-bromopyrimidin-4-yl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(Sc2ncncc2Br)n1
InChIInChI=1S/C12H10BrN3O2S/c1-6-3-7(2)16-11(9(6)12(17)18)19-10-8(13)4-14-5-15-10/h3-5H,1-2H3,(H,17,18)
InChIKeyGHJZANNFDOKQGD-UHFFFAOYSA-N
XLogP3.10
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromopyrimidin-4-yl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-(5-bromopyrimidin-4-yl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid (CID 66342753) is 2-(5-bromopyrimidin-4-yl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(5-bromopyrimidin-4-yl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(5-bromopyrimidin-4-yl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(Sc2ncncc2Br)n1.
What is the InChIKey of 2-(5-bromopyrimidin-4-yl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is GHJZANNFDOKQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O2S/c1-6-3-7(2)16-11(9(6)12(17)18)19-10-8(13)4-14-5-15-10/h3-5H,1-2H3,(H,17,18).
What are the key properties of 2-(5-bromopyrimidin-4-yl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
2-(5-bromopyrimidin-4-yl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 340.20 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromopyrimidin-4-yl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 66342753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).