2-amino-4-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile

C14H13ClN4O2S3 — CID 2032243

IUPAC2-amino-4-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(SCCS(=O)(=O)c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C14H13ClN4O2S3/c1-22-12-11(8-16)13(19-14(17)18-12)23-6-7-24(20,21)10-4-2-9(15)3-5-10/h2-5H,6-7H2,1H3,(H2,17,18,19)
InChIKeyGATDIJHMIZJTKV-UHFFFAOYSA-N
MW400.94 g/mol
LogP2.87
Rot. Bonds6

About 2-amino-4-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile

2-amino-4-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 2032243) has the molecular formula C14H13ClN4O2S3 and a molecular weight of 400.94 g/mol. Its IUPAC name is 2-amino-4-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID2032243
Molecular FormulaC14H13ClN4O2S3
Molecular Weight400.94 g/mol
Exact Mass399.99
IUPAC Name2-amino-4-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(SCCS(=O)(=O)c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C14H13ClN4O2S3/c1-22-12-11(8-16)13(19-14(17)18-12)23-6-7-24(20,21)10-4-2-9(15)3-5-10/h2-5H,6-7H2,1H3,(H2,17,18,19)
InChIKeyGATDIJHMIZJTKV-UHFFFAOYSA-N
XLogP2.87
TPSA109.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile (CID 2032243) is 2-amino-4-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(N)nc(SCCS(=O)(=O)c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 2-amino-4-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is GATDIJHMIZJTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2S3/c1-22-12-11(8-16)13(19-14(17)18-12)23-6-7-24(20,21)10-4-2-9(15)3-5-10/h2-5H,6-7H2,1H3,(H2,17,18,19).
What are the key properties of 2-amino-4-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile?
2-amino-4-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 400.94 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 2032243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).