2-chloro-4-pyrimidin-4-ylsulfanylpyrimidine

C8H5ClN4S — CID 63697644

IUPAC2-chloro-4-pyrimidin-4-ylsulfanylpyrimidine
SMILESClc1nccc(Sc2ccncn2)n1
InChIInChI=1S/C8H5ClN4S/c9-8-11-4-2-7(13-8)14-6-1-3-10-5-12-6/h1-5H
InChIKeyLLLYIJWBBHDOBS-UHFFFAOYSA-N
MW224.68 g/mol
LogP2.07
Rot. Bonds2

About 2-chloro-4-pyrimidin-4-ylsulfanylpyrimidine

2-chloro-4-pyrimidin-4-ylsulfanylpyrimidine (PubChem CID 63697644) has the molecular formula C8H5ClN4S and a molecular weight of 224.68 g/mol. Its IUPAC name is 2-chloro-4-pyrimidin-4-ylsulfanylpyrimidine.

Molecular Properties

Compound Name2-chloro-4-pyrimidin-4-ylsulfanylpyrimidine
PubChem CID63697644
Molecular FormulaC8H5ClN4S
Molecular Weight224.68 g/mol
Exact Mass223.99
IUPAC Name2-chloro-4-pyrimidin-4-ylsulfanylpyrimidine
SMILESClc1nccc(Sc2ccncn2)n1
InChIInChI=1S/C8H5ClN4S/c9-8-11-4-2-7(13-8)14-6-1-3-10-5-12-6/h1-5H
InChIKeyLLLYIJWBBHDOBS-UHFFFAOYSA-N
XLogP2.07
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.68
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-pyrimidin-4-ylsulfanylpyrimidine?
The IUPAC name of 2-chloro-4-pyrimidin-4-ylsulfanylpyrimidine (CID 63697644) is 2-chloro-4-pyrimidin-4-ylsulfanylpyrimidine.
What is the SMILES notation for 2-chloro-4-pyrimidin-4-ylsulfanylpyrimidine?
The canonical SMILES for 2-chloro-4-pyrimidin-4-ylsulfanylpyrimidine is Clc1nccc(Sc2ccncn2)n1.
What is the InChIKey of 2-chloro-4-pyrimidin-4-ylsulfanylpyrimidine?
The InChIKey is LLLYIJWBBHDOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN4S/c9-8-11-4-2-7(13-8)14-6-1-3-10-5-12-6/h1-5H.
What are the key properties of 2-chloro-4-pyrimidin-4-ylsulfanylpyrimidine?
2-chloro-4-pyrimidin-4-ylsulfanylpyrimidine has a molecular weight of 224.68 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-pyrimidin-4-ylsulfanylpyrimidine is sourced from PubChem (CID 63697644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).