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

C21H15ClN6O — CID 24887178

IUPAC4-[[4-(4-chloronaphthalen-1-yl)oxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCNc1nc(Nc2ccc(C#N)cc2)nc(Oc2ccc(Cl)c3ccccc23)n1
InChIInChI=1S/C21H15ClN6O/c1-24-19-26-20(25-14-8-6-13(12-23)7-9-14)28-21(27-19)29-18-11-10-17(22)15-4-2-3-5-16(15)18/h2-11H,1H3,(H2,24,25,26,27,28)
InChIKeyDYFLSQWDNNLXMW-UHFFFAOYSA-N
MW402.85 g/mol
LogP5.13
Rot. Bonds5

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

4-[[4-(4-chloronaphthalen-1-yl)oxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 24887178) has the molecular formula C21H15ClN6O and a molecular weight of 402.85 g/mol. Its IUPAC name is 4-[[4-(4-chloronaphthalen-1-yl)oxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-chloronaphthalen-1-yl)oxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID24887178
Molecular FormulaC21H15ClN6O
Molecular Weight402.85 g/mol
Exact Mass402.10
IUPAC Name4-[[4-(4-chloronaphthalen-1-yl)oxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCNc1nc(Nc2ccc(C#N)cc2)nc(Oc2ccc(Cl)c3ccccc23)n1
InChIInChI=1S/C21H15ClN6O/c1-24-19-26-20(25-14-8-6-13(12-23)7-9-14)28-21(27-19)29-18-11-10-17(22)15-4-2-3-5-16(15)18/h2-11H,1H3,(H2,24,25,26,27,28)
InChIKeyDYFLSQWDNNLXMW-UHFFFAOYSA-N
XLogP5.13
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.85
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chloronaphthalen-1-yl)oxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(4-chloronaphthalen-1-yl)oxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzonitrile (CID 24887178) is 4-[[4-(4-chloronaphthalen-1-yl)oxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(4-chloronaphthalen-1-yl)oxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(4-chloronaphthalen-1-yl)oxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzonitrile is CNc1nc(Nc2ccc(C#N)cc2)nc(Oc2ccc(Cl)c3ccccc23)n1.
What is the InChIKey of 4-[[4-(4-chloronaphthalen-1-yl)oxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is DYFLSQWDNNLXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6O/c1-24-19-26-20(25-14-8-6-13(12-23)7-9-14)28-21(27-19)29-18-11-10-17(22)15-4-2-3-5-16(15)18/h2-11H,1H3,(H2,24,25,26,27,28).
What are the key properties of 4-[[4-(4-chloronaphthalen-1-yl)oxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-(4-chloronaphthalen-1-yl)oxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 402.85 g/mol, XLogP of 5.13, 5 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-(methylamino)-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 24887178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).