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

C13H14N6O — CID 80823877

IUPAC4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile
SMILESCNc1nc(OC)nc(N(C)c2ccc(C#N)cc2)n1
InChIInChI=1S/C13H14N6O/c1-15-11-16-12(18-13(17-11)20-3)19(2)10-6-4-9(8-14)5-7-10/h4-7H,1-3H3,(H,15,16,17,18)
InChIKeyVWHUDDSYCJMXCU-UHFFFAOYSA-N
MW270.30 g/mol
LogP1.56
Rot. Bonds4

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

4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile (PubChem CID 80823877) has the molecular formula C13H14N6O and a molecular weight of 270.30 g/mol. Its IUPAC name is 4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile
PubChem CID80823877
Molecular FormulaC13H14N6O
Molecular Weight270.30 g/mol
Exact Mass270.12
IUPAC Name4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile
SMILESCNc1nc(OC)nc(N(C)c2ccc(C#N)cc2)n1
InChIInChI=1S/C13H14N6O/c1-15-11-16-12(18-13(17-11)20-3)19(2)10-6-4-9(8-14)5-7-10/h4-7H,1-3H3,(H,15,16,17,18)
InChIKeyVWHUDDSYCJMXCU-UHFFFAOYSA-N
XLogP1.56
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile?
The IUPAC name of 4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile (CID 80823877) is 4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile.
What is the SMILES notation for 4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile?
The canonical SMILES for 4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile is CNc1nc(OC)nc(N(C)c2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile?
The InChIKey is VWHUDDSYCJMXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O/c1-15-11-16-12(18-13(17-11)20-3)19(2)10-6-4-9(8-14)5-7-10/h4-7H,1-3H3,(H,15,16,17,18).
What are the key properties of 4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile?
4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile has a molecular weight of 270.30 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile is sourced from PubChem (CID 80823877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).