2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile

C13H13FN6O — CID 82017193

IUPAC2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile
SMILESCCOc1nc(NC)nc(Nc2ccc(F)cc2C#N)n1
InChIInChI=1S/C13H13FN6O/c1-3-21-13-19-11(16-2)18-12(20-13)17-10-5-4-9(14)6-8(10)7-15/h4-6H,3H2,1-2H3,(H2,16,17,18,19,20)
InChIKeyVAOSGDVTHNUOKJ-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.07
Rot. Bonds5

About 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile

2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile (PubChem CID 82017193) has the molecular formula C13H13FN6O and a molecular weight of 288.29 g/mol. Its IUPAC name is 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile
PubChem CID82017193
Molecular FormulaC13H13FN6O
Molecular Weight288.29 g/mol
Exact Mass288.11
IUPAC Name2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile
SMILESCCOc1nc(NC)nc(Nc2ccc(F)cc2C#N)n1
InChIInChI=1S/C13H13FN6O/c1-3-21-13-19-11(16-2)18-12(20-13)17-10-5-4-9(14)6-8(10)7-15/h4-6H,3H2,1-2H3,(H2,16,17,18,19,20)
InChIKeyVAOSGDVTHNUOKJ-UHFFFAOYSA-N
XLogP2.07
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile?
The IUPAC name of 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile (CID 82017193) is 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile is CCOc1nc(NC)nc(Nc2ccc(F)cc2C#N)n1.
What is the InChIKey of 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile?
The InChIKey is VAOSGDVTHNUOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN6O/c1-3-21-13-19-11(16-2)18-12(20-13)17-10-5-4-9(14)6-8(10)7-15/h4-6H,3H2,1-2H3,(H2,16,17,18,19,20).
What are the key properties of 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile?
2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile has a molecular weight of 288.29 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile is sourced from PubChem (CID 82017193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).