4-[(4-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile

C21H14N4S — CID 25114987

IUPAC4-[(4-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Sc3ccc4ccccc4c3)n2)cc1
InChIInChI=1S/C21H14N4S/c22-14-15-5-8-18(9-6-15)24-21-23-12-11-20(25-21)26-19-10-7-16-3-1-2-4-17(16)13-19/h1-13H,(H,23,24,25)
InChIKeyUNYRJYADDCQOCT-UHFFFAOYSA-N
MW354.44 g/mol
LogP5.40
Rot. Bonds4

About 4-[(4-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile

4-[(4-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile (PubChem CID 25114987) has the molecular formula C21H14N4S and a molecular weight of 354.44 g/mol. Its IUPAC name is 4-[(4-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(4-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile
PubChem CID25114987
Molecular FormulaC21H14N4S
Molecular Weight354.44 g/mol
Exact Mass354.09
IUPAC Name4-[(4-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Sc3ccc4ccccc4c3)n2)cc1
InChIInChI=1S/C21H14N4S/c22-14-15-5-8-18(9-6-15)24-21-23-12-11-20(25-21)26-19-10-7-16-3-1-2-4-17(16)13-19/h1-13H,(H,23,24,25)
InChIKeyUNYRJYADDCQOCT-UHFFFAOYSA-N
XLogP5.40
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.44
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of 4-[(4-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile (CID 25114987) is 4-[(4-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(4-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[(4-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile is N#Cc1ccc(Nc2nccc(Sc3ccc4ccccc4c3)n2)cc1.
What is the InChIKey of 4-[(4-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile?
The InChIKey is UNYRJYADDCQOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4S/c22-14-15-5-8-18(9-6-15)24-21-23-12-11-20(25-21)26-19-10-7-16-3-1-2-4-17(16)13-19/h1-13H,(H,23,24,25).
What are the key properties of 4-[(4-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile?
4-[(4-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile has a molecular weight of 354.44 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 25114987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).