4-[(4-cyclopentyloxypyrimidin-2-yl)amino]benzonitrile

C16H16N4O — CID 54764931

IUPAC4-[(4-cyclopentyloxypyrimidin-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(OC3CCCC3)n2)cc1
InChIInChI=1S/C16H16N4O/c17-11-12-5-7-13(8-6-12)19-16-18-10-9-15(20-16)21-14-3-1-2-4-14/h5-10,14H,1-4H2,(H,18,19,20)
InChIKeyMLLBLLGOYWPMND-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.41
Rot. Bonds4

About 4-[(4-cyclopentyloxypyrimidin-2-yl)amino]benzonitrile

4-[(4-cyclopentyloxypyrimidin-2-yl)amino]benzonitrile (PubChem CID 54764931) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-[(4-cyclopentyloxypyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(4-cyclopentyloxypyrimidin-2-yl)amino]benzonitrile
PubChem CID54764931
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name4-[(4-cyclopentyloxypyrimidin-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(OC3CCCC3)n2)cc1
InChIInChI=1S/C16H16N4O/c17-11-12-5-7-13(8-6-12)19-16-18-10-9-15(20-16)21-14-3-1-2-4-14/h5-10,14H,1-4H2,(H,18,19,20)
InChIKeyMLLBLLGOYWPMND-UHFFFAOYSA-N
XLogP3.41
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopentyloxypyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of 4-[(4-cyclopentyloxypyrimidin-2-yl)amino]benzonitrile (CID 54764931) is 4-[(4-cyclopentyloxypyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(4-cyclopentyloxypyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[(4-cyclopentyloxypyrimidin-2-yl)amino]benzonitrile is N#Cc1ccc(Nc2nccc(OC3CCCC3)n2)cc1.
What is the InChIKey of 4-[(4-cyclopentyloxypyrimidin-2-yl)amino]benzonitrile?
The InChIKey is MLLBLLGOYWPMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c17-11-12-5-7-13(8-6-12)19-16-18-10-9-15(20-16)21-14-3-1-2-4-14/h5-10,14H,1-4H2,(H,18,19,20).
What are the key properties of 4-[(4-cyclopentyloxypyrimidin-2-yl)amino]benzonitrile?
4-[(4-cyclopentyloxypyrimidin-2-yl)amino]benzonitrile has a molecular weight of 280.33 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopentyloxypyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 54764931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).