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

C12H8BrFN2O2S — CID 35578945

IUPAC5-bromo-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(SCc2ccccc2F)ncc1Br
InChIInChI=1S/C12H8BrFN2O2S/c13-8-5-15-12(16-10(8)11(17)18)19-6-7-3-1-2-4-9(7)14/h1-5H,6H2,(H,17,18)
InChIKeyRCPAZJZBIWQMBL-UHFFFAOYSA-N
MW343.18 g/mol
LogP3.37
Rot. Bonds4

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

5-bromo-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid (PubChem CID 35578945) has the molecular formula C12H8BrFN2O2S and a molecular weight of 343.18 g/mol. Its IUPAC name is 5-bromo-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid
PubChem CID35578945
Molecular FormulaC12H8BrFN2O2S
Molecular Weight343.18 g/mol
Exact Mass341.95
IUPAC Name5-bromo-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(SCc2ccccc2F)ncc1Br
InChIInChI=1S/C12H8BrFN2O2S/c13-8-5-15-12(16-10(8)11(17)18)19-6-7-3-1-2-4-9(7)14/h1-5H,6H2,(H,17,18)
InChIKeyRCPAZJZBIWQMBL-UHFFFAOYSA-N
XLogP3.37
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 53.37
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-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 5-bromo-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid (CID 35578945) is 5-bromo-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-bromo-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-bromo-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid is O=C(O)c1nc(SCc2ccccc2F)ncc1Br.
What is the InChIKey of 5-bromo-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid?
The InChIKey is RCPAZJZBIWQMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O2S/c13-8-5-15-12(16-10(8)11(17)18)19-6-7-3-1-2-4-9(7)14/h1-5H,6H2,(H,17,18).
What are the key properties of 5-bromo-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid?
5-bromo-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid has a molecular weight of 343.18 g/mol, XLogP of 3.37, 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-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 35578945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).