4-[[4,6-bis(3,5-dihydroxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-diol

C21H18N6O6 — CID 58185768

IUPAC4-[[4,6-bis(3,5-dihydroxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-diol
SMILESOc1cc(O)cc(Nc2nc(Nc3cc(O)cc(O)c3)nc(Nc3ccc(O)cc3O)n2)c1
InChIInChI=1S/C21H18N6O6/c28-12-1-2-17(18(33)9-12)24-21-26-19(22-10-3-13(29)7-14(30)4-10)25-20(27-21)23-11-5-15(31)8-16(32)6-11/h1-9,28-33H,(H3,22,23,24,25,26,27)
InChIKeyHYWNIBSTEMKQCK-UHFFFAOYSA-N
MW450.41 g/mol
LogP3.34
Rot. Bonds6

About 4-[[4,6-bis(3,5-dihydroxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-diol

4-[[4,6-bis(3,5-dihydroxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-diol (PubChem CID 58185768) has the molecular formula C21H18N6O6 and a molecular weight of 450.41 g/mol. Its IUPAC name is 4-[[4,6-bis(3,5-dihydroxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[4,6-bis(3,5-dihydroxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-diol
PubChem CID58185768
Molecular FormulaC21H18N6O6
Molecular Weight450.41 g/mol
Exact Mass450.13
IUPAC Name4-[[4,6-bis(3,5-dihydroxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-diol
SMILESOc1cc(O)cc(Nc2nc(Nc3cc(O)cc(O)c3)nc(Nc3ccc(O)cc3O)n2)c1
InChIInChI=1S/C21H18N6O6/c28-12-1-2-17(18(33)9-12)24-21-26-19(22-10-3-13(29)7-14(30)4-10)25-20(27-21)23-11-5-15(31)8-16(32)6-11/h1-9,28-33H,(H3,22,23,24,25,26,27)
InChIKeyHYWNIBSTEMKQCK-UHFFFAOYSA-N
XLogP3.34
TPSA196.14 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500450.41
LogP ≤ 53.34
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis(3,5-dihydroxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-diol?
The IUPAC name of 4-[[4,6-bis(3,5-dihydroxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-diol (CID 58185768) is 4-[[4,6-bis(3,5-dihydroxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-diol.
What is the SMILES notation for 4-[[4,6-bis(3,5-dihydroxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-diol?
The canonical SMILES for 4-[[4,6-bis(3,5-dihydroxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-diol is Oc1cc(O)cc(Nc2nc(Nc3cc(O)cc(O)c3)nc(Nc3ccc(O)cc3O)n2)c1.
What is the InChIKey of 4-[[4,6-bis(3,5-dihydroxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-diol?
The InChIKey is HYWNIBSTEMKQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O6/c28-12-1-2-17(18(33)9-12)24-21-26-19(22-10-3-13(29)7-14(30)4-10)25-20(27-21)23-11-5-15(31)8-16(32)6-11/h1-9,28-33H,(H3,22,23,24,25,26,27).
What are the key properties of 4-[[4,6-bis(3,5-dihydroxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-diol?
4-[[4,6-bis(3,5-dihydroxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-diol has a molecular weight of 450.41 g/mol, XLogP of 3.34, 6 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-bis(3,5-dihydroxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-diol is sourced from PubChem (CID 58185768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).