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

C19H18N6O — CID 86574123

IUPAC3-[[4-amino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(C)c(Oc2nc(N)nc(Nc3cccc(C#N)c3)n2)c(C)c1
InChIInChI=1S/C19H18N6O/c1-11-7-12(2)16(13(3)8-11)26-19-24-17(21)23-18(25-19)22-15-6-4-5-14(9-15)10-20/h4-9H,1-3H3,(H3,21,22,23,24,25)
InChIKeyRTHCVZDAWAMQOF-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.79
Rot. Bonds4

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

3-[[4-amino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 86574123) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-[[4-amino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-amino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID86574123
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name3-[[4-amino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(C)c(Oc2nc(N)nc(Nc3cccc(C#N)c3)n2)c(C)c1
InChIInChI=1S/C19H18N6O/c1-11-7-12(2)16(13(3)8-11)26-19-24-17(21)23-18(25-19)22-15-6-4-5-14(9-15)10-20/h4-9H,1-3H3,(H3,21,22,23,24,25)
InChIKeyRTHCVZDAWAMQOF-UHFFFAOYSA-N
XLogP3.79
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-amino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile (CID 86574123) is 3-[[4-amino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-amino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-amino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile is Cc1cc(C)c(Oc2nc(N)nc(Nc3cccc(C#N)c3)n2)c(C)c1.
What is the InChIKey of 3-[[4-amino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is RTHCVZDAWAMQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O/c1-11-7-12(2)16(13(3)8-11)26-19-24-17(21)23-18(25-19)22-15-6-4-5-14(9-15)10-20/h4-9H,1-3H3,(H3,21,22,23,24,25).
What are the key properties of 3-[[4-amino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
3-[[4-amino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 346.39 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 86574123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).