2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyrimidine

C14H14BrFN2S — CID 61035694

IUPAC2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyrimidine
SMILESCc1nc(SCc2ccc(F)c(Br)c2)nc(C)c1C
InChIInChI=1S/C14H14BrFN2S/c1-8-9(2)17-14(18-10(8)3)19-7-11-4-5-13(16)12(15)6-11/h4-6H,7H2,1-3H3
InChIKeyYDJKMQSWXQFWIG-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.60
Rot. Bonds3

About 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyrimidine

2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyrimidine (PubChem CID 61035694) has the molecular formula C14H14BrFN2S and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyrimidine.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyrimidine
PubChem CID61035694
Molecular FormulaC14H14BrFN2S
Molecular Weight341.25 g/mol
Exact Mass340.00
IUPAC Name2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyrimidine
SMILESCc1nc(SCc2ccc(F)c(Br)c2)nc(C)c1C
InChIInChI=1S/C14H14BrFN2S/c1-8-9(2)17-14(18-10(8)3)19-7-11-4-5-13(16)12(15)6-11/h4-6H,7H2,1-3H3
InChIKeyYDJKMQSWXQFWIG-UHFFFAOYSA-N
XLogP4.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyrimidine?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyrimidine (CID 61035694) is 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyrimidine.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyrimidine?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyrimidine is Cc1nc(SCc2ccc(F)c(Br)c2)nc(C)c1C.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyrimidine?
The InChIKey is YDJKMQSWXQFWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2S/c1-8-9(2)17-14(18-10(8)3)19-7-11-4-5-13(16)12(15)6-11/h4-6H,7H2,1-3H3.
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyrimidine?
2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyrimidine has a molecular weight of 341.25 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyrimidine is sourced from PubChem (CID 61035694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).