4-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]benzonitrile

C16H19N5 — CID 80738325

IUPAC4-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCCCNc1ncnc(Nc2ccc(C#N)cc2)c1CC
InChIInChI=1S/C16H19N5/c1-3-9-18-15-14(4-2)16(20-11-19-15)21-13-7-5-12(10-17)6-8-13/h5-8,11H,3-4,9H2,1-2H3,(H2,18,19,20,21)
InChIKeyZRRGZLBYIYBIHG-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.48
Rot. Bonds6

About 4-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]benzonitrile

4-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 80738325) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID80738325
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC Name4-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCCCNc1ncnc(Nc2ccc(C#N)cc2)c1CC
InChIInChI=1S/C16H19N5/c1-3-9-18-15-14(4-2)16(20-11-19-15)21-13-7-5-12(10-17)6-8-13/h5-8,11H,3-4,9H2,1-2H3,(H2,18,19,20,21)
InChIKeyZRRGZLBYIYBIHG-UHFFFAOYSA-N
XLogP3.48
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]benzonitrile (CID 80738325) is 4-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]benzonitrile is CCCNc1ncnc(Nc2ccc(C#N)cc2)c1CC.
What is the InChIKey of 4-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is ZRRGZLBYIYBIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5/c1-3-9-18-15-14(4-2)16(20-11-19-15)21-13-7-5-12(10-17)6-8-13/h5-8,11H,3-4,9H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 4-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]benzonitrile?
4-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 80738325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).