4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenol

C13H18N6O3 — CID 21284434

IUPAC4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenol
SMILESOCCNc1nc(NCCO)nc(Nc2ccc(O)cc2)n1
InChIInChI=1S/C13H18N6O3/c20-7-5-14-11-17-12(15-6-8-21)19-13(18-11)16-9-1-3-10(22)4-2-9/h1-4,20-22H,5-8H2,(H3,14,15,16,17,18,19)
InChIKeyMMKPPBMPEOFKLB-UHFFFAOYSA-N
MW306.33 g/mol
LogP0.13
Rot. Bonds8

About 4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenol

4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenol (PubChem CID 21284434) has the molecular formula C13H18N6O3 and a molecular weight of 306.33 g/mol. Its IUPAC name is 4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenol.

Molecular Properties

Compound Name4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenol
PubChem CID21284434
Molecular FormulaC13H18N6O3
Molecular Weight306.33 g/mol
Exact Mass306.14
IUPAC Name4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenol
SMILESOCCNc1nc(NCCO)nc(Nc2ccc(O)cc2)n1
InChIInChI=1S/C13H18N6O3/c20-7-5-14-11-17-12(15-6-8-21)19-13(18-11)16-9-1-3-10(22)4-2-9/h1-4,20-22H,5-8H2,(H3,14,15,16,17,18,19)
InChIKeyMMKPPBMPEOFKLB-UHFFFAOYSA-N
XLogP0.13
TPSA135.45 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.33
LogP ≤ 50.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenol?
The IUPAC name of 4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenol (CID 21284434) is 4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenol.
What is the SMILES notation for 4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenol?
The canonical SMILES for 4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenol is OCCNc1nc(NCCO)nc(Nc2ccc(O)cc2)n1.
What is the InChIKey of 4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenol?
The InChIKey is MMKPPBMPEOFKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3/c20-7-5-14-11-17-12(15-6-8-21)19-13(18-11)16-9-1-3-10(22)4-2-9/h1-4,20-22H,5-8H2,(H3,14,15,16,17,18,19).
What are the key properties of 4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenol?
4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenol has a molecular weight of 306.33 g/mol, XLogP of 0.13, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenol is sourced from PubChem (CID 21284434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).