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

C22H17ClN6O — CID 24887421

IUPAC4-[[4-(4-chloronaphthalen-1-yl)oxy-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCCNc1nc(Nc2ccc(C#N)cc2)nc(Oc2ccc(Cl)c3ccccc23)n1
InChIInChI=1S/C22H17ClN6O/c1-2-25-20-27-21(26-15-9-7-14(13-24)8-10-15)29-22(28-20)30-19-12-11-18(23)16-5-3-4-6-17(16)19/h3-12H,2H2,1H3,(H2,25,26,27,28,29)
InChIKeyAOTSEXBIRWDMND-UHFFFAOYSA-N
MW416.87 g/mol
LogP5.52
Rot. Bonds6

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

4-[[4-(4-chloronaphthalen-1-yl)oxy-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 24887421) has the molecular formula C22H17ClN6O and a molecular weight of 416.87 g/mol. Its IUPAC name is 4-[[4-(4-chloronaphthalen-1-yl)oxy-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-chloronaphthalen-1-yl)oxy-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID24887421
Molecular FormulaC22H17ClN6O
Molecular Weight416.87 g/mol
Exact Mass416.12
IUPAC Name4-[[4-(4-chloronaphthalen-1-yl)oxy-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCCNc1nc(Nc2ccc(C#N)cc2)nc(Oc2ccc(Cl)c3ccccc23)n1
InChIInChI=1S/C22H17ClN6O/c1-2-25-20-27-21(26-15-9-7-14(13-24)8-10-15)29-22(28-20)30-19-12-11-18(23)16-5-3-4-6-17(16)19/h3-12H,2H2,1H3,(H2,25,26,27,28,29)
InChIKeyAOTSEXBIRWDMND-UHFFFAOYSA-N
XLogP5.52
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.87
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chloronaphthalen-1-yl)oxy-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(4-chloronaphthalen-1-yl)oxy-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile (CID 24887421) is 4-[[4-(4-chloronaphthalen-1-yl)oxy-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(4-chloronaphthalen-1-yl)oxy-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(4-chloronaphthalen-1-yl)oxy-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile is CCNc1nc(Nc2ccc(C#N)cc2)nc(Oc2ccc(Cl)c3ccccc23)n1.
What is the InChIKey of 4-[[4-(4-chloronaphthalen-1-yl)oxy-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is AOTSEXBIRWDMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O/c1-2-25-20-27-21(26-15-9-7-14(13-24)8-10-15)29-22(28-20)30-19-12-11-18(23)16-5-3-4-6-17(16)19/h3-12H,2H2,1H3,(H2,25,26,27,28,29).
What are the key properties of 4-[[4-(4-chloronaphthalen-1-yl)oxy-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-(4-chloronaphthalen-1-yl)oxy-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 416.87 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chloronaphthalen-1-yl)oxy-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 24887421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).