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

C21H22FN7O2 — CID 171978818

IUPAC2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(N/N=C/c3ccc(F)cc3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H22FN7O2/c1-30-18-8-6-17(7-9-18)24-19-25-20(27-21(26-19)29-10-12-31-13-11-29)28-23-14-15-2-4-16(22)5-3-15/h2-9,14H,10-13H2,1H3,(H2,24,25,26,27,28)/b23-14+
InChIKeyOYJFNSNFRLLKQB-OEAKJJBVSA-N
MW423.45 g/mol
LogP3.05
Rot. Bonds7

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

2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (PubChem CID 171978818) has the molecular formula C21H22FN7O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is 2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
PubChem CID171978818
Molecular FormulaC21H22FN7O2
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(N/N=C/c3ccc(F)cc3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H22FN7O2/c1-30-18-8-6-17(7-9-18)24-19-25-20(27-21(26-19)29-10-12-31-13-11-29)28-23-14-15-2-4-16(22)5-3-15/h2-9,14H,10-13H2,1H3,(H2,24,25,26,27,28)/b23-14+
InChIKeyOYJFNSNFRLLKQB-OEAKJJBVSA-N
XLogP3.05
TPSA96.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.05
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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Related Compounds

4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 91962052
4-[(E)-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol;hydrochloride
CID 136611933
2-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 175653154
4-N-(4-methoxyphenyl)-2-N-[(Z)-(2-methylphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 6026351
2-bromo-6-methoxy-4-[(E)-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135419567
2-N-[(E)-(3,5-diiodo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 90486035
4-N-(4-methylphenyl)-6-morpholin-4-yl-2-N-(pyridin-4-ylmethylideneamino)-1,3,5-triazine-2,4-diamine
CID 153389162
4-[[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 3667808
4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 135593794
N-[(3,5-dimethoxyphenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 2848777
4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 6323143
2-N-(4-methoxyphenyl)-4-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 18580364

Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (CID 171978818) is 2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is COc1ccc(Nc2nc(N/N=C/c3ccc(F)cc3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is OYJFNSNFRLLKQB-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H22FN7O2/c1-30-18-8-6-17(7-9-18)24-19-25-20(27-21(26-19)29-10-12-31-13-11-29)28-23-14-15-2-4-16(22)5-3-15/h2-9,14H,10-13H2,1H3,(H2,24,25,26,27,28)/b23-14+.
What are the key properties of 2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 423.45 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 171978818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).