5-bromo-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxylic acid

C13H11BrN2O2S — CID 35672189

IUPAC5-bromo-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxylic acid
SMILESCc1ccccc1CSc1ncc(Br)c(C(=O)O)n1
InChIInChI=1S/C13H11BrN2O2S/c1-8-4-2-3-5-9(8)7-19-13-15-6-10(14)11(16-13)12(17)18/h2-6H,7H2,1H3,(H,17,18)
InChIKeyYRVVKIZHPJFKSQ-UHFFFAOYSA-N
MW339.21 g/mol
LogP3.54
Rot. Bonds4

About 5-bromo-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxylic acid

5-bromo-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxylic acid (PubChem CID 35672189) has the molecular formula C13H11BrN2O2S and a molecular weight of 339.21 g/mol. Its IUPAC name is 5-bromo-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxylic acid
PubChem CID35672189
Molecular FormulaC13H11BrN2O2S
Molecular Weight339.21 g/mol
Exact Mass337.97
IUPAC Name5-bromo-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxylic acid
SMILESCc1ccccc1CSc1ncc(Br)c(C(=O)O)n1
InChIInChI=1S/C13H11BrN2O2S/c1-8-4-2-3-5-9(8)7-19-13-15-6-10(14)11(16-13)12(17)18/h2-6H,7H2,1H3,(H,17,18)
InChIKeyYRVVKIZHPJFKSQ-UHFFFAOYSA-N
XLogP3.54
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 5-bromo-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxylic acid (CID 35672189) is 5-bromo-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-bromo-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-bromo-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxylic acid is Cc1ccccc1CSc1ncc(Br)c(C(=O)O)n1.
What is the InChIKey of 5-bromo-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxylic acid?
The InChIKey is YRVVKIZHPJFKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2S/c1-8-4-2-3-5-9(8)7-19-13-15-6-10(14)11(16-13)12(17)18/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of 5-bromo-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxylic acid?
5-bromo-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxylic acid has a molecular weight of 339.21 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 35672189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).