2-(4-bromophenyl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid

C13H11BrN2O2S — CID 16776763

IUPAC2-(4-bromophenyl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1nc(-c2ccc(Br)cc2)nc(C)c1C(=O)O
InChIInChI=1S/C13H11BrN2O2S/c1-7-10(13(17)18)12(19-2)16-11(15-7)8-3-5-9(14)6-4-8/h3-6H,1-2H3,(H,17,18)
InChIKeyCMGIODAFXQNGTJ-UHFFFAOYSA-N
MW339.21 g/mol
LogP3.63
Rot. Bonds3

About 2-(4-bromophenyl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid

2-(4-bromophenyl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 16776763) has the molecular formula C13H11BrN2O2S and a molecular weight of 339.21 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid
PubChem CID16776763
Molecular FormulaC13H11BrN2O2S
Molecular Weight339.21 g/mol
Exact Mass337.97
IUPAC Name2-(4-bromophenyl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1nc(-c2ccc(Br)cc2)nc(C)c1C(=O)O
InChIInChI=1S/C13H11BrN2O2S/c1-7-10(13(17)18)12(19-2)16-11(15-7)8-3-5-9(14)6-4-8/h3-6H,1-2H3,(H,17,18)
InChIKeyCMGIODAFXQNGTJ-UHFFFAOYSA-N
XLogP3.63
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-bromophenyl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid (CID 16776763) is 2-(4-bromophenyl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-bromophenyl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-bromophenyl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid is CSc1nc(-c2ccc(Br)cc2)nc(C)c1C(=O)O.
What is the InChIKey of 2-(4-bromophenyl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is CMGIODAFXQNGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2S/c1-7-10(13(17)18)12(19-2)16-11(15-7)8-3-5-9(14)6-4-8/h3-6H,1-2H3,(H,17,18).
What are the key properties of 2-(4-bromophenyl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid?
2-(4-bromophenyl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 339.21 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 16776763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).