2-(3-bromophenyl)-6-methylsulfanylpyrimidine-4-carboxylic acid

C12H9BrN2O2S — CID 116862454

IUPAC2-(3-bromophenyl)-6-methylsulfanylpyrimidine-4-carboxylic acid
SMILESCSc1cc(C(=O)O)nc(-c2cccc(Br)c2)n1
InChIInChI=1S/C12H9BrN2O2S/c1-18-10-6-9(12(16)17)14-11(15-10)7-3-2-4-8(13)5-7/h2-6H,1H3,(H,16,17)
InChIKeyZSOYWWLOKDLFIZ-UHFFFAOYSA-N
MW325.19 g/mol
LogP3.33
Rot. Bonds3

About 2-(3-bromophenyl)-6-methylsulfanylpyrimidine-4-carboxylic acid

2-(3-bromophenyl)-6-methylsulfanylpyrimidine-4-carboxylic acid (PubChem CID 116862454) has the molecular formula C12H9BrN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is 2-(3-bromophenyl)-6-methylsulfanylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-6-methylsulfanylpyrimidine-4-carboxylic acid
PubChem CID116862454
Molecular FormulaC12H9BrN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.96
IUPAC Name2-(3-bromophenyl)-6-methylsulfanylpyrimidine-4-carboxylic acid
SMILESCSc1cc(C(=O)O)nc(-c2cccc(Br)c2)n1
InChIInChI=1S/C12H9BrN2O2S/c1-18-10-6-9(12(16)17)14-11(15-10)7-3-2-4-8(13)5-7/h2-6H,1H3,(H,16,17)
InChIKeyZSOYWWLOKDLFIZ-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methylsulfanyl-2-thiophen-2-ylpyrimidine-4-carboxylic acid
CID 116862441
6-(3-bromophenyl)pyridine-2-carboxylic acid
CID 82378732
methyl 2-(3-bromophenyl)-6-chloropyrimidine-4-carboxylate
CID 116862374
4-(3-bromophenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid
CID 117224766
5,6-bis(3-bromophenyl)pyrazine-2,3-dicarboxylic acid
CID 132588495
7-(3-bromophenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 84609302
2-(4-bromophenyl)-6-methylpyrimidine-4-carboxylic acid
CID 62745549
6-methylsulfanyl-2-methylsulfonylpyrimidine-4-carboxylic acid
CID 83852802
2-(3-bromo-4-fluorophenyl)-6-methylpyrimidine-4-carboxylic acid
CID 82802424
4,6-bis(3-bromophenyl)-2-phenylpyrimidine
CID 71270022
2-[4-(3-bromophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 90135790
2-[4-[4-(3-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 139511345

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-6-methylsulfanylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-(3-bromophenyl)-6-methylsulfanylpyrimidine-4-carboxylic acid (CID 116862454) is 2-(3-bromophenyl)-6-methylsulfanylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(3-bromophenyl)-6-methylsulfanylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(3-bromophenyl)-6-methylsulfanylpyrimidine-4-carboxylic acid is CSc1cc(C(=O)O)nc(-c2cccc(Br)c2)n1.
What is the InChIKey of 2-(3-bromophenyl)-6-methylsulfanylpyrimidine-4-carboxylic acid?
The InChIKey is ZSOYWWLOKDLFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2S/c1-18-10-6-9(12(16)17)14-11(15-10)7-3-2-4-8(13)5-7/h2-6H,1H3,(H,16,17).
What are the key properties of 2-(3-bromophenyl)-6-methylsulfanylpyrimidine-4-carboxylic acid?
2-(3-bromophenyl)-6-methylsulfanylpyrimidine-4-carboxylic acid has a molecular weight of 325.19 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-6-methylsulfanylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 116862454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).