6-N-(4-fluorophenyl)-4-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride

C19H21ClFN7O — CID 90484450

IUPAC6-N-(4-fluorophenyl)-4-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
SMILESCOc1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)cc1.Cl
InChIInChI=1S/C19H20FN7O.ClH/c1-27(2)19-24-17(22-15-8-6-14(20)7-9-15)23-18(25-19)26-21-12-13-4-10-16(28-3)11-5-13;/h4-12H,1-3H3,(H2,22,23,24,25,26);1H/b21-12+;
InChIKeyXGHWMLZXYYFWJN-BFVDCFMLSA-N
MW417.88 g/mol
LogP3.70
Rot. Bonds7

About 6-N-(4-fluorophenyl)-4-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride

6-N-(4-fluorophenyl)-4-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride (PubChem CID 90484450) has the molecular formula C19H21ClFN7O and a molecular weight of 417.88 g/mol. Its IUPAC name is 6-N-(4-fluorophenyl)-4-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride.

Molecular Properties

Compound Name6-N-(4-fluorophenyl)-4-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
PubChem CID90484450
Molecular FormulaC19H21ClFN7O
Molecular Weight417.88 g/mol
Exact Mass417.15
IUPAC Name6-N-(4-fluorophenyl)-4-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
SMILESCOc1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)cc1.Cl
InChIInChI=1S/C19H20FN7O.ClH/c1-27(2)19-24-17(22-15-8-6-14(20)7-9-15)23-18(25-19)26-21-12-13-4-10-16(28-3)11-5-13;/h4-12H,1-3H3,(H2,22,23,24,25,26);1H/b21-12+;
InChIKeyXGHWMLZXYYFWJN-BFVDCFMLSA-N
XLogP3.70
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(benzylideneamino)-6-N-(4-fluorophenyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
CID 4213211
2-N-[(Z)-[4-[(Z)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6288005
4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 91962052
2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 171978818
4-N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-6-N-(4-fluorophenyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
CID 6143526
6-N-(4-fluorophenyl)-4-N-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
CID 3111792
2,4-dibromo-6-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol
CID 135472465
4-N-[(2,4-dichlorophenyl)methylideneamino]-6-N-(4-fluorophenyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
CID 3098509
4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 3914765
6-N-(4-fluorophenyl)-2-N,2-N-dimethyl-4-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 2833185
6-N-(4-fluorophenyl)-2-N,2-N-dimethyl-4-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 2860242
4-N-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-N-[(Z)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 87103844

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-fluorophenyl)-4-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride?
The IUPAC name of 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) is 6-N-(4-fluorophenyl)-4-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride.
What is the SMILES notation for 6-N-(4-fluorophenyl)-4-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride?
The canonical SMILES for 6-N-(4-fluorophenyl)-4-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride is COc1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)cc1.Cl.
What is the InChIKey of 6-N-(4-fluorophenyl)-4-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride?
The InChIKey is XGHWMLZXYYFWJN-BFVDCFMLSA-N. The full InChI is InChI=1S/C19H20FN7O.ClH/c1-27(2)19-24-17(22-15-8-6-14(20)7-9-15)23-18(25-19)26-21-12-13-4-10-16(28-3)11-5-13;/h4-12H,1-3H3,(H2,22,23,24,25,26);1H/b21-12+;.
What are the key properties of 6-N-(4-fluorophenyl)-4-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride?
6-N-(4-fluorophenyl)-4-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride has a molecular weight of 417.88 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-fluorophenyl)-4-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine;hydrochloride is sourced from PubChem (CID 90484450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).