4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]benzonitrile

C14H14N6O — CID 80865550

IUPAC4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]benzonitrile
SMILESN#Cc1ccc(Oc2nc(N)nc(N3CCCC3)n2)cc1
InChIInChI=1S/C14H14N6O/c15-9-10-3-5-11(6-4-10)21-14-18-12(16)17-13(19-14)20-7-1-2-8-20/h3-6H,1-2,7-8H2,(H2,16,17,18,19)
InChIKeyKLCVOLKXJFFWKU-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.72
Rot. Bonds3

About 4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]benzonitrile

4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]benzonitrile (PubChem CID 80865550) has the molecular formula C14H14N6O and a molecular weight of 282.31 g/mol. Its IUPAC name is 4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]benzonitrile.

Molecular Properties

Compound Name4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]benzonitrile
PubChem CID80865550
Molecular FormulaC14H14N6O
Molecular Weight282.31 g/mol
Exact Mass282.12
IUPAC Name4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]benzonitrile
SMILESN#Cc1ccc(Oc2nc(N)nc(N3CCCC3)n2)cc1
InChIInChI=1S/C14H14N6O/c15-9-10-3-5-11(6-4-10)21-14-18-12(16)17-13(19-14)20-7-1-2-8-20/h3-6H,1-2,7-8H2,(H2,16,17,18,19)
InChIKeyKLCVOLKXJFFWKU-UHFFFAOYSA-N
XLogP1.72
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]benzonitrile?
The IUPAC name of 4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]benzonitrile (CID 80865550) is 4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]benzonitrile.
What is the SMILES notation for 4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]benzonitrile?
The canonical SMILES for 4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]benzonitrile is N#Cc1ccc(Oc2nc(N)nc(N3CCCC3)n2)cc1.
What is the InChIKey of 4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]benzonitrile?
The InChIKey is KLCVOLKXJFFWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O/c15-9-10-3-5-11(6-4-10)21-14-18-12(16)17-13(19-14)20-7-1-2-8-20/h3-6H,1-2,7-8H2,(H2,16,17,18,19).
What are the key properties of 4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]benzonitrile?
4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]benzonitrile has a molecular weight of 282.31 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)oxy]benzonitrile is sourced from PubChem (CID 80865550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).