5-bromo-2-(2-chloroethylsulfanyl)pyrimidine

C6H6BrClN2S — CID 63872278

IUPAC5-bromo-2-(2-chloroethylsulfanyl)pyrimidine
SMILESClCCSc1ncc(Br)cn1
InChIInChI=1S/C6H6BrClN2S/c7-5-3-9-6(10-4-5)11-2-1-8/h3-4H,1-2H2
InChIKeyBVELQLDCXHXSRN-UHFFFAOYSA-N
MW253.55 g/mol
LogP2.57
Rot. Bonds3

About 5-bromo-2-(2-chloroethylsulfanyl)pyrimidine

5-bromo-2-(2-chloroethylsulfanyl)pyrimidine (PubChem CID 63872278) has the molecular formula C6H6BrClN2S and a molecular weight of 253.55 g/mol. Its IUPAC name is 5-bromo-2-(2-chloroethylsulfanyl)pyrimidine.

Molecular Properties

Compound Name5-bromo-2-(2-chloroethylsulfanyl)pyrimidine
PubChem CID63872278
Molecular FormulaC6H6BrClN2S
Molecular Weight253.55 g/mol
Exact Mass251.91
IUPAC Name5-bromo-2-(2-chloroethylsulfanyl)pyrimidine
SMILESClCCSc1ncc(Br)cn1
InChIInChI=1S/C6H6BrClN2S/c7-5-3-9-6(10-4-5)11-2-1-8/h3-4H,1-2H2
InChIKeyBVELQLDCXHXSRN-UHFFFAOYSA-N
XLogP2.57
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.55
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromopyrimidin-2-yl)sulfanylpropanoic acid
CID 63873190
5-bromo-2-(3-methoxypropylsulfanyl)pyrimidine
CID 63867246
4-[2-(5-bromopyrimidin-2-yl)sulfanylethyl]morpholine
CID 75392958
3-(5-bromopyrimidin-2-yl)sulfanylpropane-1,2-diol
CID 71862898
5-bromo-3-chloro-2-(3-chloropropylsulfanyl)pyridine
CID 103582712
(1R)-2-(5-bromopyrimidin-2-yl)sulfanyl-1-phenylethanol
CID 95186832
N,N-dichloro-2-propylsulfanylpyrimidin-5-amine
CID 90258044
3-chloro-2-(2-chloroethylsulfanyl)pyridine
CID 43446290
N'-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]-2-chloroethanimidamide
CID 169366488
3-(5-bromopyrimidin-2-yl)sulfanylbutan-1-ol
CID 66136090
5-chloro-4-(2-chloroethylsulfanyl)-2-methoxypyrimidine
CID 80758991
2-(2-chloroethylsulfanyl)quinoxaline
CID 62359861

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-chloroethylsulfanyl)pyrimidine?
The IUPAC name of 5-bromo-2-(2-chloroethylsulfanyl)pyrimidine (CID 63872278) is 5-bromo-2-(2-chloroethylsulfanyl)pyrimidine.
What is the SMILES notation for 5-bromo-2-(2-chloroethylsulfanyl)pyrimidine?
The canonical SMILES for 5-bromo-2-(2-chloroethylsulfanyl)pyrimidine is ClCCSc1ncc(Br)cn1.
What is the InChIKey of 5-bromo-2-(2-chloroethylsulfanyl)pyrimidine?
The InChIKey is BVELQLDCXHXSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrClN2S/c7-5-3-9-6(10-4-5)11-2-1-8/h3-4H,1-2H2.
What are the key properties of 5-bromo-2-(2-chloroethylsulfanyl)pyrimidine?
5-bromo-2-(2-chloroethylsulfanyl)pyrimidine has a molecular weight of 253.55 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-chloroethylsulfanyl)pyrimidine is sourced from PubChem (CID 63872278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).