2-(5-bromopyrimidin-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole

C8H6BrClN4S — CID 130565386

IUPAC2-(5-bromopyrimidin-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole
SMILESClCCc1nnc(-c2ncncc2Br)s1
InChIInChI=1S/C8H6BrClN4S/c9-5-3-11-4-12-7(5)8-14-13-6(15-8)1-2-10/h3-4H,1-2H2
InChIKeyVAKHGJHEFNNTAC-UHFFFAOYSA-N
MW305.59 g/mol
LogP2.54
Rot. Bonds3

About 2-(5-bromopyrimidin-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole

2-(5-bromopyrimidin-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole (PubChem CID 130565386) has the molecular formula C8H6BrClN4S and a molecular weight of 305.59 g/mol. Its IUPAC name is 2-(5-bromopyrimidin-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(5-bromopyrimidin-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole
PubChem CID130565386
Molecular FormulaC8H6BrClN4S
Molecular Weight305.59 g/mol
Exact Mass303.92
IUPAC Name2-(5-bromopyrimidin-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole
SMILESClCCc1nnc(-c2ncncc2Br)s1
InChIInChI=1S/C8H6BrClN4S/c9-5-3-11-4-12-7(5)8-14-13-6(15-8)1-2-10/h3-4H,1-2H2
InChIKeyVAKHGJHEFNNTAC-UHFFFAOYSA-N
XLogP2.54
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.59
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromopyrimidin-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(5-bromopyrimidin-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole (CID 130565386) is 2-(5-bromopyrimidin-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(5-bromopyrimidin-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(5-bromopyrimidin-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole is ClCCc1nnc(-c2ncncc2Br)s1.
What is the InChIKey of 2-(5-bromopyrimidin-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole?
The InChIKey is VAKHGJHEFNNTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClN4S/c9-5-3-11-4-12-7(5)8-14-13-6(15-8)1-2-10/h3-4H,1-2H2.
What are the key properties of 2-(5-bromopyrimidin-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole?
2-(5-bromopyrimidin-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole has a molecular weight of 305.59 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromopyrimidin-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 130565386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).