4-[[4-(2-fluorophenoxy)pyrimidin-2-yl]amino]benzonitrile

C17H11FN4O — CID 155526389

IUPAC4-[[4-(2-fluorophenoxy)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Oc3ccccc3F)n2)cc1
InChIInChI=1S/C17H11FN4O/c18-14-3-1-2-4-15(14)23-16-9-10-20-17(22-16)21-13-7-5-12(11-19)6-8-13/h1-10H,(H,20,21,22)
InChIKeyATFTZIRUKWXQPU-UHFFFAOYSA-N
MW306.30 g/mol
LogP4.02
Rot. Bonds4

About 4-[[4-(2-fluorophenoxy)pyrimidin-2-yl]amino]benzonitrile

4-[[4-(2-fluorophenoxy)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 155526389) has the molecular formula C17H11FN4O and a molecular weight of 306.30 g/mol. Its IUPAC name is 4-[[4-(2-fluorophenoxy)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2-fluorophenoxy)pyrimidin-2-yl]amino]benzonitrile
PubChem CID155526389
Molecular FormulaC17H11FN4O
Molecular Weight306.30 g/mol
Exact Mass306.09
IUPAC Name4-[[4-(2-fluorophenoxy)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Oc3ccccc3F)n2)cc1
InChIInChI=1S/C17H11FN4O/c18-14-3-1-2-4-15(14)23-16-9-10-20-17(22-16)21-13-7-5-12(11-19)6-8-13/h1-10H,(H,20,21,22)
InChIKeyATFTZIRUKWXQPU-UHFFFAOYSA-N
XLogP4.02
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-fluorophenoxy)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(2-fluorophenoxy)pyrimidin-2-yl]amino]benzonitrile (CID 155526389) is 4-[[4-(2-fluorophenoxy)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(2-fluorophenoxy)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(2-fluorophenoxy)pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nccc(Oc3ccccc3F)n2)cc1.
What is the InChIKey of 4-[[4-(2-fluorophenoxy)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is ATFTZIRUKWXQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4O/c18-14-3-1-2-4-15(14)23-16-9-10-20-17(22-16)21-13-7-5-12(11-19)6-8-13/h1-10H,(H,20,21,22).
What are the key properties of 4-[[4-(2-fluorophenoxy)pyrimidin-2-yl]amino]benzonitrile?
4-[[4-(2-fluorophenoxy)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 306.30 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-fluorophenoxy)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 155526389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).