2-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine

C21H22BrN7O2 — CID 5341158

IUPAC2-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1Br
InChIInChI=1S/C21H22BrN7O2/c1-30-18-8-7-15(13-17(18)22)14-23-28-20-25-19(24-16-5-3-2-4-6-16)26-21(27-20)29-9-11-31-12-10-29/h2-8,13-14H,9-12H2,1H3,(H2,24,25,26,27,28)/b23-14+
InChIKeyHOAMRLWJKRYTJH-OEAKJJBVSA-N
MW484.36 g/mol
LogP3.67
Rot. Bonds7

About 2-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine

2-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 5341158) has the molecular formula C21H22BrN7O2 and a molecular weight of 484.36 g/mol. Its IUPAC name is 2-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID5341158
Molecular FormulaC21H22BrN7O2
Molecular Weight484.36 g/mol
Exact Mass483.10
IUPAC Name2-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1Br
InChIInChI=1S/C21H22BrN7O2/c1-30-18-8-7-15(13-17(18)22)14-23-28-20-25-19(24-16-5-3-2-4-6-16)26-21(27-20)29-9-11-31-12-10-29/h2-8,13-14H,9-12H2,1H3,(H2,24,25,26,27,28)/b23-14+
InChIKeyHOAMRLWJKRYTJH-OEAKJJBVSA-N
XLogP3.67
TPSA96.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.36
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine (CID 5341158) is 2-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine is COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1Br.
What is the InChIKey of 2-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is HOAMRLWJKRYTJH-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H22BrN7O2/c1-30-18-8-7-15(13-17(18)22)14-23-28-20-25-19(24-16-5-3-2-4-6-16)26-21(27-20)29-9-11-31-12-10-29/h2-8,13-14H,9-12H2,1H3,(H2,24,25,26,27,28)/b23-14+.
What are the key properties of 2-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine?
2-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 484.36 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 5341158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).