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

C21H23ClFN7O2 — CID 91962052

IUPAC4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCOc1ccc(C=NNc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1.Cl
InChIInChI=1S/C21H22FN7O2.ClH/c1-30-18-8-2-15(3-9-18)14-23-28-20-25-19(24-17-6-4-16(22)5-7-17)26-21(27-20)29-10-12-31-13-11-29;/h2-9,14H,10-13H2,1H3,(H2,24,25,26,27,28);1H
InChIKeyHMLKGJZAADRAHX-UHFFFAOYSA-N
MW459.91 g/mol
LogP3.47
Rot. Bonds7

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

4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 91962052) has the molecular formula C21H23ClFN7O2 and a molecular weight of 459.91 g/mol. Its IUPAC name is 4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
PubChem CID91962052
Molecular FormulaC21H23ClFN7O2
Molecular Weight459.91 g/mol
Exact Mass459.16
IUPAC Name4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCOc1ccc(C=NNc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1.Cl
InChIInChI=1S/C21H22FN7O2.ClH/c1-30-18-8-2-15(3-9-18)14-23-28-20-25-19(24-17-6-4-16(22)5-7-17)26-21(27-20)29-10-12-31-13-11-29;/h2-9,14H,10-13H2,1H3,(H2,24,25,26,27,28);1H
InChIKeyHMLKGJZAADRAHX-UHFFFAOYSA-N
XLogP3.47
TPSA96.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 53.47
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

2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 171978818
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
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-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-(4-methoxyphenyl)-4-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 18580364
6-N-(4-fluorophenyl)-4-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 90484450
4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine;hydrochloride
CID 163330789
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

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride?
The IUPAC name of 4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride (CID 91962052) is 4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride.
What is the SMILES notation for 4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride?
The canonical SMILES for 4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride is COc1ccc(C=NNc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1.Cl.
What is the InChIKey of 4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride?
The InChIKey is HMLKGJZAADRAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2.ClH/c1-30-18-8-2-15(3-9-18)14-23-28-20-25-19(24-17-6-4-16(22)5-7-17)26-21(27-20)29-10-12-31-13-11-29;/h2-9,14H,10-13H2,1H3,(H2,24,25,26,27,28);1H.
What are the key properties of 4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride?
4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 459.91 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 91962052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).