2-N-[(2-chlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride

C22H21Cl2N7O2 — CID 91962085

IUPAC2-N-[(2-chlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride
SMILESCOc1ccc(Nc2nc(NCc3ccco3)nc(NN=Cc3ccccc3Cl)n2)cc1.Cl
InChIInChI=1S/C22H20ClN7O2.ClH/c1-31-17-10-8-16(9-11-17)26-21-27-20(24-14-18-6-4-12-32-18)28-22(29-21)30-25-13-15-5-2-3-7-19(15)23;/h2-13H,14H2,1H3,(H3,24,26,27,28,29,30);1H
InChIKeyXZXKZLLKQCXNIU-UHFFFAOYSA-N
MW486.36 g/mol
LogP5.35
Rot. Bonds9

About 2-N-[(2-chlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride

2-N-[(2-chlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride (PubChem CID 91962085) has the molecular formula C22H21Cl2N7O2 and a molecular weight of 486.36 g/mol. Its IUPAC name is 2-N-[(2-chlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride.

Molecular Properties

Compound Name2-N-[(2-chlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride
PubChem CID91962085
Molecular FormulaC22H21Cl2N7O2
Molecular Weight486.36 g/mol
Exact Mass485.11
IUPAC Name2-N-[(2-chlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride
SMILESCOc1ccc(Nc2nc(NCc3ccco3)nc(NN=Cc3ccccc3Cl)n2)cc1.Cl
InChIInChI=1S/C22H20ClN7O2.ClH/c1-31-17-10-8-16(9-11-17)26-21-27-20(24-14-18-6-4-12-32-18)28-22(29-21)30-25-13-15-5-2-3-7-19(15)23;/h2-13H,14H2,1H3,(H3,24,26,27,28,29,30);1H
InChIKeyXZXKZLLKQCXNIU-UHFFFAOYSA-N
XLogP5.35
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.36
LogP ≤ 55.35
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'}

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Related Compounds

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-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-[(E)-benzylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 5334418
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
6-chloro-4-N-(furan-2-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 694087
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-chloro-6-ethoxy-4-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 137127287
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
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
6-chloro-4-N-(furan-2-ylmethyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 90894993
2-[2-bromo-4-[[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile
CID 3771868

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-chlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride?
The IUPAC name of 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) is 2-N-[(2-chlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride.
What is the SMILES notation for 2-N-[(2-chlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride?
The canonical SMILES for 2-N-[(2-chlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride is COc1ccc(Nc2nc(NCc3ccco3)nc(NN=Cc3ccccc3Cl)n2)cc1.Cl.
What is the InChIKey of 2-N-[(2-chlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride?
The InChIKey is XZXKZLLKQCXNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O2.ClH/c1-31-17-10-8-16(9-11-17)26-21-27-20(24-14-18-6-4-12-32-18)28-22(29-21)30-25-13-15-5-2-3-7-19(15)23;/h2-13H,14H2,1H3,(H3,24,26,27,28,29,30);1H.
What are the key properties of 2-N-[(2-chlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride?
2-N-[(2-chlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride has a molecular weight of 486.36 g/mol, XLogP of 5.35, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-chlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride is sourced from PubChem (CID 91962085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).