4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile

C14H15N5S — CID 80760803

IUPAC4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile
SMILESCCNc1cc(Nc2ccc(C#N)cc2)nc(SC)n1
InChIInChI=1S/C14H15N5S/c1-3-16-12-8-13(19-14(18-12)20-2)17-11-6-4-10(9-15)5-7-11/h4-8H,3H2,1-2H3,(H2,16,17,18,19)
InChIKeyMEYNYNBYHDGYKJ-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.25
Rot. Bonds5

About 4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile

4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 80760803) has the molecular formula C14H15N5S and a molecular weight of 285.38 g/mol. Its IUPAC name is 4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile
PubChem CID80760803
Molecular FormulaC14H15N5S
Molecular Weight285.38 g/mol
Exact Mass285.10
IUPAC Name4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile
SMILESCCNc1cc(Nc2ccc(C#N)cc2)nc(SC)n1
InChIInChI=1S/C14H15N5S/c1-3-16-12-8-13(19-14(18-12)20-2)17-11-6-4-10(9-15)5-7-11/h4-8H,3H2,1-2H3,(H2,16,17,18,19)
InChIKeyMEYNYNBYHDGYKJ-UHFFFAOYSA-N
XLogP3.25
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile (CID 80760803) is 4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile is CCNc1cc(Nc2ccc(C#N)cc2)nc(SC)n1.
What is the InChIKey of 4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is MEYNYNBYHDGYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5S/c1-3-16-12-8-13(19-14(18-12)20-2)17-11-6-4-10(9-15)5-7-11/h4-8H,3H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile?
4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 285.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 80760803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).