2-N,4-N-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine

C23H22N8O5 — CID 169448282

IUPAC2-N,4-N-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
SMILESC(=N/Nc1nc(N/N=C/c2ccc3c(c2)OCO3)nc(N2CCOCC2)n1)\c1ccc2c(c1)OCO2
InChIInChI=1S/C23H22N8O5/c1-3-17-19(35-13-33-17)9-15(1)11-24-29-21-26-22(28-23(27-21)31-5-7-32-8-6-31)30-25-12-16-2-4-18-20(10-16)36-14-34-18/h1-4,9-12H,5-8,13-14H2,(H2,26,27,28,29,30)/b24-11+,25-12+
InChIKeyDIBOZOBKHMBMKE-DHSUVYDUSA-N
MW490.48 g/mol
LogP2.06
Rot. Bonds7

About 2-N,4-N-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine

2-N,4-N-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (PubChem CID 169448282) has the molecular formula C23H22N8O5 and a molecular weight of 490.48 g/mol. Its IUPAC name is 2-N,4-N-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
PubChem CID169448282
Molecular FormulaC23H22N8O5
Molecular Weight490.48 g/mol
Exact Mass490.17
IUPAC Name2-N,4-N-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
SMILESC(=N/Nc1nc(N/N=C/c2ccc3c(c2)OCO3)nc(N2CCOCC2)n1)\c1ccc2c(c1)OCO2
InChIInChI=1S/C23H22N8O5/c1-3-17-19(35-13-33-17)9-15(1)11-24-29-21-26-22(28-23(27-21)31-5-7-32-8-6-31)30-25-12-16-2-4-18-20(10-16)36-14-34-18/h1-4,9-12H,5-8,13-14H2,(H2,26,27,28,29,30)/b24-11+,25-12+
InChIKeyDIBOZOBKHMBMKE-DHSUVYDUSA-N
XLogP2.06
TPSA136.84 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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

N-(benzylideneamino)-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 2849563
N-(1,3-benzodioxol-5-ylmethylideneamino)-N-methyl-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 3135115
4-N-benzyl-2-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 3110848
4,6-dimorpholin-4-yl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazin-2-amine
CID 3096178
N-[(3,4-diethoxyphenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 5050991
4-[[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 136914409
N-[(3,5-dimethoxyphenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 2848777
2-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-6-morpholin-4-yl-4-N-naphthalen-1-yl-1,3,5-triazine-2,4-diamine
CID 171978881
4-[[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzonitrile
CID 5196485
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4,6-dimethylpyrimidin-2-amine
CID 3363670
4-N-benzyl-6-morpholin-4-yl-2-N-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride
CID 91962061
4-[[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 3667808

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (CID 169448282) is 2-N,4-N-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is C(=N/Nc1nc(N/N=C/c2ccc3c(c2)OCO3)nc(N2CCOCC2)n1)\c1ccc2c(c1)OCO2.
What is the InChIKey of 2-N,4-N-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is DIBOZOBKHMBMKE-DHSUVYDUSA-N. The full InChI is InChI=1S/C23H22N8O5/c1-3-17-19(35-13-33-17)9-15(1)11-24-29-21-26-22(28-23(27-21)31-5-7-32-8-6-31)30-25-12-16-2-4-18-20(10-16)36-14-34-18/h1-4,9-12H,5-8,13-14H2,(H2,26,27,28,29,30)/b24-11+,25-12+.
What are the key properties of 2-N,4-N-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
2-N,4-N-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 490.48 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 169448282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).