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

C27H28N6O — CID 4212513

IUPAC1-[4-[[4,6-bis(3,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc(Nc3ccc(C)c(C)c3)nc(Nc3ccc(C)c(C)c3)n2)cc1
InChIInChI=1S/C27H28N6O/c1-16-6-10-23(14-18(16)3)29-26-31-25(28-22-12-8-21(9-13-22)20(5)34)32-27(33-26)30-24-11-7-17(2)19(4)15-24/h6-15H,1-5H3,(H3,28,29,30,31,32,33)
InChIKeyVNRUGCSWSNWHSE-UHFFFAOYSA-N
MW452.56 g/mol
LogP6.54
Rot. Bonds7

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

1-[4-[[4,6-bis(3,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone (PubChem CID 4212513) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[4-[[4,6-bis(3,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4,6-bis(3,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone
PubChem CID4212513
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name1-[4-[[4,6-bis(3,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc(Nc3ccc(C)c(C)c3)nc(Nc3ccc(C)c(C)c3)n2)cc1
InChIInChI=1S/C27H28N6O/c1-16-6-10-23(14-18(16)3)29-26-31-25(28-22-12-8-21(9-13-22)20(5)34)32-27(33-26)30-24-11-7-17(2)19(4)15-24/h6-15H,1-5H3,(H3,28,29,30,31,32,33)
InChIKeyVNRUGCSWSNWHSE-UHFFFAOYSA-N
XLogP6.54
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4,6-bis(3,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[4,6-bis(3,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone (CID 4212513) is 1-[4-[[4,6-bis(3,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4,6-bis(3,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4,6-bis(3,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nc(Nc3ccc(C)c(C)c3)nc(Nc3ccc(C)c(C)c3)n2)cc1.
What is the InChIKey of 1-[4-[[4,6-bis(3,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The InChIKey is VNRUGCSWSNWHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-16-6-10-23(14-18(16)3)29-26-31-25(28-22-12-8-21(9-13-22)20(5)34)32-27(33-26)30-24-11-7-17(2)19(4)15-24/h6-15H,1-5H3,(H3,28,29,30,31,32,33).
What are the key properties of 1-[4-[[4,6-bis(3,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
1-[4-[[4,6-bis(3,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone has a molecular weight of 452.56 g/mol, XLogP of 6.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4,6-bis(3,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 4212513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).