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

C13H12ClN5S — CID 80840258

IUPAC4-chloro-2-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile
SMILESCNc1cc(Nc2cc(Cl)ccc2C#N)nc(SC)n1
InChIInChI=1S/C13H12ClN5S/c1-16-11-6-12(19-13(18-11)20-2)17-10-5-9(14)4-3-8(10)7-15/h3-6H,1-2H3,(H2,16,17,18,19)
InChIKeyQGDRWVCUQAUKGV-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.51
Rot. Bonds4

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

4-chloro-2-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 80840258) has the molecular formula C13H12ClN5S and a molecular weight of 305.79 g/mol. Its IUPAC name is 4-chloro-2-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile
PubChem CID80840258
Molecular FormulaC13H12ClN5S
Molecular Weight305.79 g/mol
Exact Mass305.05
IUPAC Name4-chloro-2-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile
SMILESCNc1cc(Nc2cc(Cl)ccc2C#N)nc(SC)n1
InChIInChI=1S/C13H12ClN5S/c1-16-11-6-12(19-13(18-11)20-2)17-10-5-9(14)4-3-8(10)7-15/h3-6H,1-2H3,(H2,16,17,18,19)
InChIKeyQGDRWVCUQAUKGV-UHFFFAOYSA-N
XLogP3.51
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-chloro-2-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile (CID 80840258) is 4-chloro-2-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile is CNc1cc(Nc2cc(Cl)ccc2C#N)nc(SC)n1.
What is the InChIKey of 4-chloro-2-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is QGDRWVCUQAUKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5S/c1-16-11-6-12(19-13(18-11)20-2)17-10-5-9(14)4-3-8(10)7-15/h3-6H,1-2H3,(H2,16,17,18,19).
What are the key properties of 4-chloro-2-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile?
4-chloro-2-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 305.79 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 80840258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).