3-[[4-amino-6-(2-methylpropyl)-1,3,5-triazin-2-yl]-ethylamino]propanenitrile

C12H20N6 — CID 112746068

IUPAC3-[[4-amino-6-(2-methylpropyl)-1,3,5-triazin-2-yl]-ethylamino]propanenitrile
SMILESCCN(CCC#N)c1nc(N)nc(CC(C)C)n1
InChIInChI=1S/C12H20N6/c1-4-18(7-5-6-13)12-16-10(8-9(2)3)15-11(14)17-12/h9H,4-5,7-8H2,1-3H3,(H2,14,15,16,17)
InChIKeySESIVYAKBLJTSX-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.39
Rot. Bonds6

About 3-[[4-amino-6-(2-methylpropyl)-1,3,5-triazin-2-yl]-ethylamino]propanenitrile

3-[[4-amino-6-(2-methylpropyl)-1,3,5-triazin-2-yl]-ethylamino]propanenitrile (PubChem CID 112746068) has the molecular formula C12H20N6 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-[[4-amino-6-(2-methylpropyl)-1,3,5-triazin-2-yl]-ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[[4-amino-6-(2-methylpropyl)-1,3,5-triazin-2-yl]-ethylamino]propanenitrile
PubChem CID112746068
Molecular FormulaC12H20N6
Molecular Weight248.33 g/mol
Exact Mass248.17
IUPAC Name3-[[4-amino-6-(2-methylpropyl)-1,3,5-triazin-2-yl]-ethylamino]propanenitrile
SMILESCCN(CCC#N)c1nc(N)nc(CC(C)C)n1
InChIInChI=1S/C12H20N6/c1-4-18(7-5-6-13)12-16-10(8-9(2)3)15-11(14)17-12/h9H,4-5,7-8H2,1-3H3,(H2,14,15,16,17)
InChIKeySESIVYAKBLJTSX-UHFFFAOYSA-N
XLogP1.39
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-6-(2-methylpropyl)-1,3,5-triazin-2-yl]-ethylamino]propanenitrile?
The IUPAC name of 3-[[4-amino-6-(2-methylpropyl)-1,3,5-triazin-2-yl]-ethylamino]propanenitrile (CID 112746068) is 3-[[4-amino-6-(2-methylpropyl)-1,3,5-triazin-2-yl]-ethylamino]propanenitrile.
What is the SMILES notation for 3-[[4-amino-6-(2-methylpropyl)-1,3,5-triazin-2-yl]-ethylamino]propanenitrile?
The canonical SMILES for 3-[[4-amino-6-(2-methylpropyl)-1,3,5-triazin-2-yl]-ethylamino]propanenitrile is CCN(CCC#N)c1nc(N)nc(CC(C)C)n1.
What is the InChIKey of 3-[[4-amino-6-(2-methylpropyl)-1,3,5-triazin-2-yl]-ethylamino]propanenitrile?
The InChIKey is SESIVYAKBLJTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6/c1-4-18(7-5-6-13)12-16-10(8-9(2)3)15-11(14)17-12/h9H,4-5,7-8H2,1-3H3,(H2,14,15,16,17).
What are the key properties of 3-[[4-amino-6-(2-methylpropyl)-1,3,5-triazin-2-yl]-ethylamino]propanenitrile?
3-[[4-amino-6-(2-methylpropyl)-1,3,5-triazin-2-yl]-ethylamino]propanenitrile has a molecular weight of 248.33 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-6-(2-methylpropyl)-1,3,5-triazin-2-yl]-ethylamino]propanenitrile is sourced from PubChem (CID 112746068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).