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

C22H19FN8O3 — CID 2860242

IUPAC6-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
SMILESCN(C)c1nc(NN=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H19FN8O3/c1-30(2)22-27-20(25-16-7-5-15(23)6-8-16)26-21(28-22)29-24-13-18-11-12-19(34-18)14-3-9-17(10-4-14)31(32)33/h3-13H,1-2H3,(H2,25,26,27,28,29)
InChIKeyHNKSCYJXODLIRN-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.43
Rot. Bonds8

About 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

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 (PubChem CID 2860242) has the molecular formula C22H19FN8O3 and a molecular weight of 462.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID2860242
Molecular FormulaC22H19FN8O3
Molecular Weight462.45 g/mol
Exact Mass462.16
IUPAC Name6-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
SMILESCN(C)c1nc(NN=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H19FN8O3/c1-30(2)22-27-20(25-16-7-5-15(23)6-8-16)26-21(28-22)29-24-13-18-11-12-19(34-18)14-3-9-17(10-4-14)31(32)33/h3-13H,1-2H3,(H2,25,26,27,28,29)
InChIKeyHNKSCYJXODLIRN-UHFFFAOYSA-N
XLogP4.43
TPSA134.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4-N-(3,4-dimethylphenyl)-2-N-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 118986216
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-N-[(Z)-[5-(4-iodophenyl)furan-2-yl]methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6029132
4-N-(4-nitrophenyl)-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 56698753
6-N-benzyl-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 56691185
2-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 6299825
2-N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 4002300
4-N-(benzylideneamino)-6-N-(4-fluorophenyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
CID 4213211
3-[5-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 22829046
3-[5-[(E)-[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 22547847
2-N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 90484635
2-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 3096222

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)c1nc(NN=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 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?
The InChIKey is HNKSCYJXODLIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN8O3/c1-30(2)22-27-20(25-16-7-5-15(23)6-8-16)26-21(28-22)29-24-13-18-11-12-19(34-18)14-3-9-17(10-4-14)31(32)33/h3-13H,1-2H3,(H2,25,26,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 462.45 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2860242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).