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

C12H12FN7 — CID 80827082

IUPAC5-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile
SMILESCN(C)c1nc(N)nc(Nc2ccc(F)c(C#N)c2)n1
InChIInChI=1S/C12H12FN7/c1-20(2)12-18-10(15)17-11(19-12)16-8-3-4-9(13)7(5-8)6-14/h3-5H,1-2H3,(H3,15,16,17,18,19)
InChIKeyUTKNUBFNAGUWPR-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.27
Rot. Bonds3

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

5-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile (PubChem CID 80827082) has the molecular formula C12H12FN7 and a molecular weight of 273.28 g/mol. Its IUPAC name is 5-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile
PubChem CID80827082
Molecular FormulaC12H12FN7
Molecular Weight273.28 g/mol
Exact Mass273.11
IUPAC Name5-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile
SMILESCN(C)c1nc(N)nc(Nc2ccc(F)c(C#N)c2)n1
InChIInChI=1S/C12H12FN7/c1-20(2)12-18-10(15)17-11(19-12)16-8-3-4-9(13)7(5-8)6-14/h3-5H,1-2H3,(H3,15,16,17,18,19)
InChIKeyUTKNUBFNAGUWPR-UHFFFAOYSA-N
XLogP1.27
TPSA103.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile?
The IUPAC name of 5-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile (CID 80827082) is 5-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile is CN(C)c1nc(N)nc(Nc2ccc(F)c(C#N)c2)n1.
What is the InChIKey of 5-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile?
The InChIKey is UTKNUBFNAGUWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN7/c1-20(2)12-18-10(15)17-11(19-12)16-8-3-4-9(13)7(5-8)6-14/h3-5H,1-2H3,(H3,15,16,17,18,19).
What are the key properties of 5-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile?
5-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile has a molecular weight of 273.28 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile is sourced from PubChem (CID 80827082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).