2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)diazenyl]methyl]-4-methoxyphenol

C19H25N7O4 — CID 123969997

IUPAC2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)diazenyl]methyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(C/N=N/c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C19H25N7O4/c1-28-15-2-3-16(27)14(12-15)13-20-24-17-21-18(25-4-8-29-9-5-25)23-19(22-17)26-6-10-30-11-7-26/h2-3,12,27H,4-11,13H2,1H3/b24-20+
InChIKeyDVCRWYAVMVJVDT-HIXSDJFHSA-N
MW415.45 g/mol
LogP1.54
Rot. Bonds6

About 2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)diazenyl]methyl]-4-methoxyphenol

2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)diazenyl]methyl]-4-methoxyphenol (PubChem CID 123969997) has the molecular formula C19H25N7O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)diazenyl]methyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)diazenyl]methyl]-4-methoxyphenol
PubChem CID123969997
Molecular FormulaC19H25N7O4
Molecular Weight415.45 g/mol
Exact Mass415.20
IUPAC Name2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)diazenyl]methyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(C/N=N/c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C19H25N7O4/c1-28-15-2-3-16(27)14(12-15)13-20-24-17-21-18(25-4-8-29-9-5-25)23-19(22-17)26-6-10-30-11-7-26/h2-3,12,27H,4-11,13H2,1H3/b24-20+
InChIKeyDVCRWYAVMVJVDT-HIXSDJFHSA-N
XLogP1.54
TPSA117.79 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)diazenyl]methyl]-4-methoxyphenol?
The IUPAC name of 2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)diazenyl]methyl]-4-methoxyphenol (CID 123969997) is 2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)diazenyl]methyl]-4-methoxyphenol.
What is the SMILES notation for 2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)diazenyl]methyl]-4-methoxyphenol?
The canonical SMILES for 2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)diazenyl]methyl]-4-methoxyphenol is COc1ccc(O)c(C/N=N/c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1.
What is the InChIKey of 2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)diazenyl]methyl]-4-methoxyphenol?
The InChIKey is DVCRWYAVMVJVDT-HIXSDJFHSA-N. The full InChI is InChI=1S/C19H25N7O4/c1-28-15-2-3-16(27)14(12-15)13-20-24-17-21-18(25-4-8-29-9-5-25)23-19(22-17)26-6-10-30-11-7-26/h2-3,12,27H,4-11,13H2,1H3/b24-20+.
What are the key properties of 2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)diazenyl]methyl]-4-methoxyphenol?
2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)diazenyl]methyl]-4-methoxyphenol has a molecular weight of 415.45 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)diazenyl]methyl]-4-methoxyphenol is sourced from PubChem (CID 123969997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).