2-[(4-bromophenyl)methylsulfanyl]pyrimidine

C11H9BrN2S — CID 19727890

IUPAC2-[(4-bromophenyl)methylsulfanyl]pyrimidine
SMILESBrc1ccc(CSc2ncccn2)cc1
InChIInChI=1S/C11H9BrN2S/c12-10-4-2-9(3-5-10)8-15-11-13-6-1-7-14-11/h1-7H,8H2
InChIKeyPAASOYABKRKNIH-UHFFFAOYSA-N
MW281.18 g/mol
LogP3.53
Rot. Bonds3

About 2-[(4-bromophenyl)methylsulfanyl]pyrimidine

2-[(4-bromophenyl)methylsulfanyl]pyrimidine (PubChem CID 19727890) has the molecular formula C11H9BrN2S and a molecular weight of 281.18 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]pyrimidine
PubChem CID19727890
Molecular FormulaC11H9BrN2S
Molecular Weight281.18 g/mol
Exact Mass279.97
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]pyrimidine
SMILESBrc1ccc(CSc2ncccn2)cc1
InChIInChI=1S/C11H9BrN2S/c12-10-4-2-9(3-5-10)8-15-11-13-6-1-7-14-11/h1-7H,8H2
InChIKeyPAASOYABKRKNIH-UHFFFAOYSA-N
XLogP3.53
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.18
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]pyrimidine (CID 19727890) is 2-[(4-bromophenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]pyrimidine is Brc1ccc(CSc2ncccn2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]pyrimidine?
The InChIKey is PAASOYABKRKNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2S/c12-10-4-2-9(3-5-10)8-15-11-13-6-1-7-14-11/h1-7H,8H2.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]pyrimidine?
2-[(4-bromophenyl)methylsulfanyl]pyrimidine has a molecular weight of 281.18 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 19727890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).