2-[4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid

C21H27N7O6 — CID 3135110

IUPAC2-[4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCC(=O)O
InChIInChI=1S/C21H27N7O6/c1-31-17-12-15(2-3-16(17)34-14-18(29)30)13-22-26-19-23-20(27-4-8-32-9-5-27)25-21(24-19)28-6-10-33-11-7-28/h2-3,12-13H,4-11,14H2,1H3,(H,29,30)(H,23,24,25,26)
InChIKeyIJASXUNXTOAFEM-UHFFFAOYSA-N
MW473.49 g/mol
LogP0.46
Rot. Bonds9

About 2-[4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid

2-[4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 3135110) has the molecular formula C21H27N7O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is 2-[4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
PubChem CID3135110
Molecular FormulaC21H27N7O6
Molecular Weight473.49 g/mol
Exact Mass473.20
IUPAC Name2-[4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCC(=O)O
InChIInChI=1S/C21H27N7O6/c1-31-17-12-15(2-3-16(17)34-14-18(29)30)13-22-26-19-23-20(27-4-8-32-9-5-27)25-21(24-19)28-6-10-33-11-7-28/h2-3,12-13H,4-11,14H2,1H3,(H,29,30)(H,23,24,25,26)
InChIKeyIJASXUNXTOAFEM-UHFFFAOYSA-N
XLogP0.46
TPSA143.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.49
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
CID 126200051
2-[4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetamide
CID 126207135
N-[(3,4-diethoxyphenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 5050991
[4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4589827
[4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 5340684
N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 5334005
2-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 6245512
N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 94845121
2-[4-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetic acid
CID 6028929
N-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 5227632
2-[2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 4767404
2-methoxy-4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 156588206

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid (CID 3135110) is 2-[4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid is COc1cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is IJASXUNXTOAFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O6/c1-31-17-12-15(2-3-16(17)34-14-18(29)30)13-22-26-19-23-20(27-4-8-32-9-5-27)25-21(24-19)28-6-10-33-11-7-28/h2-3,12-13H,4-11,14H2,1H3,(H,29,30)(H,23,24,25,26).
What are the key properties of 2-[4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid?
2-[4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 473.49 g/mol, XLogP of 0.46, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 3135110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).