2-N-[(E)-benzylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine

C22H21N7O2 — CID 5334418

IUPAC2-N-[(E)-benzylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccccc3)n2)cc1
InChIInChI=1S/C22H21N7O2/c1-30-18-11-9-17(10-12-18)25-21-26-20(23-15-19-8-5-13-31-19)27-22(28-21)29-24-14-16-6-3-2-4-7-16/h2-14H,15H2,1H3,(H3,23,25,26,27,28,29)/b24-14+
InChIKeyNBEMHMLPEJBGEC-ZVHZXABRSA-N
MW415.46 g/mol
LogP4.27
Rot. Bonds9

About 2-N-[(E)-benzylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine

2-N-[(E)-benzylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 5334418) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-N-[(E)-benzylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[(E)-benzylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID5334418
Molecular FormulaC22H21N7O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name2-N-[(E)-benzylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccccc3)n2)cc1
InChIInChI=1S/C22H21N7O2/c1-30-18-11-9-17(10-12-18)25-21-26-20(23-15-19-8-5-13-31-19)27-22(28-21)29-24-14-16-6-3-2-4-7-16/h2-14H,15H2,1H3,(H3,23,25,26,27,28,29)/b24-14+
InChIKeyNBEMHMLPEJBGEC-ZVHZXABRSA-N
XLogP4.27
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 54.27
H-Bond Donors ≤ 53
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'}

Analyze 2-N-[(E)-benzylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 3099892
2-N-[(2-fluorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 2853247
2-N-[(2-chlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 91962085
6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 90484442
2-N-[(2,4-dichlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 91962050
2-[5-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 6036105
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
2-chloro-6-ethoxy-4-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 137127287
6-chloro-4-N-(furan-2-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 694087
2-[2-bromo-4-[[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile
CID 3771868
2-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol
CID 136695926
2-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol;hydrochloride
CID 136611937

Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-benzylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[(E)-benzylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (CID 5334418) is 2-N-[(E)-benzylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[(E)-benzylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[(E)-benzylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine is COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccccc3)n2)cc1.
What is the InChIKey of 2-N-[(E)-benzylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is NBEMHMLPEJBGEC-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H21N7O2/c1-30-18-11-9-17(10-12-18)25-21-26-20(23-15-19-8-5-13-31-19)27-22(28-21)29-24-14-16-6-3-2-4-7-16/h2-14H,15H2,1H3,(H3,23,25,26,27,28,29)/b24-14+.
What are the key properties of 2-N-[(E)-benzylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
2-N-[(E)-benzylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 415.46 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-benzylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 5334418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).