1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethanone

C21H28N6O — CID 30680185

IUPAC1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C21H28N6O/c1-16(28)17-8-10-18(11-9-17)22-19-23-20(26-12-4-2-5-13-26)25-21(24-19)27-14-6-3-7-15-27/h8-11H,2-7,12-15H2,1H3,(H,22,23,24,25)
InChIKeyZDXQQVFMMXIXCD-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.80
Rot. Bonds5

About 1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethanone

1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethanone (PubChem CID 30680185) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethanone
PubChem CID30680185
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C21H28N6O/c1-16(28)17-8-10-18(11-9-17)22-19-23-20(26-12-4-2-5-13-26)25-21(24-19)27-14-6-3-7-15-27/h8-11H,2-7,12-15H2,1H3,(H,22,23,24,25)
InChIKeyZDXQQVFMMXIXCD-UHFFFAOYSA-N
XLogP3.80
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethanone (CID 30680185) is 1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1.
What is the InChIKey of 1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The InChIKey is ZDXQQVFMMXIXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-16(28)17-8-10-18(11-9-17)22-19-23-20(26-12-4-2-5-13-26)25-21(24-19)27-14-6-3-7-15-27/h8-11H,2-7,12-15H2,1H3,(H,22,23,24,25).
What are the key properties of 1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethanone has a molecular weight of 380.50 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 30680185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).