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

C20H13ClN6O — CID 24887420

IUPAC4-[[4-amino-6-(4-chloronaphthalen-1-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(N)nc(Oc3ccc(Cl)c4ccccc34)n2)cc1
InChIInChI=1S/C20H13ClN6O/c21-16-9-10-17(15-4-2-1-3-14(15)16)28-20-26-18(23)25-19(27-20)24-13-7-5-12(11-22)6-8-13/h1-10H,(H3,23,24,25,26,27)
InChIKeyMQGNTVSNVJGOND-UHFFFAOYSA-N
MW388.82 g/mol
LogP4.67
Rot. Bonds4

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

4-[[4-amino-6-(4-chloronaphthalen-1-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 24887420) has the molecular formula C20H13ClN6O and a molecular weight of 388.82 g/mol. Its IUPAC name is 4-[[4-amino-6-(4-chloronaphthalen-1-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-6-(4-chloronaphthalen-1-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID24887420
Molecular FormulaC20H13ClN6O
Molecular Weight388.82 g/mol
Exact Mass388.08
IUPAC Name4-[[4-amino-6-(4-chloronaphthalen-1-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(N)nc(Oc3ccc(Cl)c4ccccc34)n2)cc1
InChIInChI=1S/C20H13ClN6O/c21-16-9-10-17(15-4-2-1-3-14(15)16)28-20-26-18(23)25-19(27-20)24-13-7-5-12(11-22)6-8-13/h1-10H,(H3,23,24,25,26,27)
InChIKeyMQGNTVSNVJGOND-UHFFFAOYSA-N
XLogP4.67
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 54.67
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-(4-chloronaphthalen-1-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-6-(4-chloronaphthalen-1-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile (CID 24887420) is 4-[[4-amino-6-(4-chloronaphthalen-1-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-6-(4-chloronaphthalen-1-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-6-(4-chloronaphthalen-1-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nc(N)nc(Oc3ccc(Cl)c4ccccc34)n2)cc1.
What is the InChIKey of 4-[[4-amino-6-(4-chloronaphthalen-1-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is MQGNTVSNVJGOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN6O/c21-16-9-10-17(15-4-2-1-3-14(15)16)28-20-26-18(23)25-19(27-20)24-13-7-5-12(11-22)6-8-13/h1-10H,(H3,23,24,25,26,27).
What are the key properties of 4-[[4-amino-6-(4-chloronaphthalen-1-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-amino-6-(4-chloronaphthalen-1-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 388.82 g/mol, XLogP of 4.67, 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-(4-chloronaphthalen-1-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 24887420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).