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

C20H13BrN6O — CID 24867143

IUPAC4-[[4-amino-6-(1-bromonaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(N)nc(Oc3ccc4ccccc4c3Br)n2)cc1
InChIInChI=1S/C20H13BrN6O/c21-17-15-4-2-1-3-13(15)7-10-16(17)28-20-26-18(23)25-19(27-20)24-14-8-5-12(11-22)6-9-14/h1-10H,(H3,23,24,25,26,27)
InChIKeyXFTHBTHVFNCSBT-UHFFFAOYSA-N
MW433.27 g/mol
LogP4.78
Rot. Bonds4

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

4-[[4-amino-6-(1-bromonaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 24867143) has the molecular formula C20H13BrN6O and a molecular weight of 433.27 g/mol. Its IUPAC name is 4-[[4-amino-6-(1-bromonaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-6-(1-bromonaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID24867143
Molecular FormulaC20H13BrN6O
Molecular Weight433.27 g/mol
Exact Mass432.03
IUPAC Name4-[[4-amino-6-(1-bromonaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(N)nc(Oc3ccc4ccccc4c3Br)n2)cc1
InChIInChI=1S/C20H13BrN6O/c21-17-15-4-2-1-3-13(15)7-10-16(17)28-20-26-18(23)25-19(27-20)24-14-8-5-12(11-22)6-9-14/h1-10H,(H3,23,24,25,26,27)
InChIKeyXFTHBTHVFNCSBT-UHFFFAOYSA-N
XLogP4.78
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.27
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-6-(1-bromonaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-6-(1-bromonaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile (CID 24867143) is 4-[[4-amino-6-(1-bromonaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-6-(1-bromonaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-6-(1-bromonaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nc(N)nc(Oc3ccc4ccccc4c3Br)n2)cc1.
What is the InChIKey of 4-[[4-amino-6-(1-bromonaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is XFTHBTHVFNCSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN6O/c21-17-15-4-2-1-3-13(15)7-10-16(17)28-20-26-18(23)25-19(27-20)24-14-8-5-12(11-22)6-9-14/h1-10H,(H3,23,24,25,26,27).
What are the key properties of 4-[[4-amino-6-(1-bromonaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-amino-6-(1-bromonaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 433.27 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-6-(1-bromonaphthalen-2-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 24867143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).