4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonitrile

C6H3Cl2N3S — CID 4201620

IUPAC4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(Cl)c(C#N)c(Cl)n1
InChIInChI=1S/C6H3Cl2N3S/c1-12-6-10-4(7)3(2-9)5(8)11-6/h1H3
InChIKeyGLOOTGZVAHKTJS-UHFFFAOYSA-N
MW220.08 g/mol
LogP2.38
Rot. Bonds1

About 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonitrile

4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 4201620) has the molecular formula C6H3Cl2N3S and a molecular weight of 220.08 g/mol. Its IUPAC name is 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID4201620
Molecular FormulaC6H3Cl2N3S
Molecular Weight220.08 g/mol
Exact Mass218.94
IUPAC Name4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(Cl)c(C#N)c(Cl)n1
InChIInChI=1S/C6H3Cl2N3S/c1-12-6-10-4(7)3(2-9)5(8)11-6/h1H3
InChIKeyGLOOTGZVAHKTJS-UHFFFAOYSA-N
XLogP2.38
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.08
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonitrile (CID 4201620) is 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(Cl)c(C#N)c(Cl)n1.
What is the InChIKey of 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is GLOOTGZVAHKTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl2N3S/c1-12-6-10-4(7)3(2-9)5(8)11-6/h1H3.
What are the key properties of 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonitrile?
4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 220.08 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 4201620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).