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

C18H16N6O — CID 2461457

IUPAC4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methoxy]benzonitrile
SMILESCc1ccccc1Nc1nc(N)nc(COc2ccc(C#N)cc2)n1
InChIInChI=1S/C18H16N6O/c1-12-4-2-3-5-15(12)21-18-23-16(22-17(20)24-18)11-25-14-8-6-13(10-19)7-9-14/h2-9H,11H2,1H3,(H3,20,21,22,23,24)
InChIKeyVYBLIKHZUIWVHX-UHFFFAOYSA-N
MW332.37 g/mol
LogP2.96
Rot. Bonds5

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

4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methoxy]benzonitrile (PubChem CID 2461457) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methoxy]benzonitrile
PubChem CID2461457
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methoxy]benzonitrile
SMILESCc1ccccc1Nc1nc(N)nc(COc2ccc(C#N)cc2)n1
InChIInChI=1S/C18H16N6O/c1-12-4-2-3-5-15(12)21-18-23-16(22-17(20)24-18)11-25-14-8-6-13(10-19)7-9-14/h2-9H,11H2,1H3,(H3,20,21,22,23,24)
InChIKeyVYBLIKHZUIWVHX-UHFFFAOYSA-N
XLogP2.96
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.96
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-(2-methylanilino)-1,3,5-triazin-2-yl]methoxy]benzonitrile?
The IUPAC name of 4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methoxy]benzonitrile (CID 2461457) is 4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methoxy]benzonitrile?
The canonical SMILES for 4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methoxy]benzonitrile is Cc1ccccc1Nc1nc(N)nc(COc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methoxy]benzonitrile?
The InChIKey is VYBLIKHZUIWVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c1-12-4-2-3-5-15(12)21-18-23-16(22-17(20)24-18)11-25-14-8-6-13(10-19)7-9-14/h2-9H,11H2,1H3,(H3,20,21,22,23,24).
What are the key properties of 4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methoxy]benzonitrile?
4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methoxy]benzonitrile has a molecular weight of 332.37 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methoxy]benzonitrile is sourced from PubChem (CID 2461457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).