4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-chlorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine

C21H21Cl2N7O — CID 46906637

IUPAC4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-chlorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
SMILESClc1ccc(/C=N/Nc2nc(NCc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H21Cl2N7O/c22-17-5-1-15(2-6-17)13-24-19-26-20(28-21(27-19)30-9-11-31-12-10-30)29-25-14-16-3-7-18(23)8-4-16/h1-8,14H,9-13H2,(H2,24,26,27,28,29)/b25-14+
InChIKeyIYCIGGVYYHESMS-AFUMVMLFSA-N
MW458.35 g/mol
LogP4.07
Rot. Bonds7

About 4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-chlorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine

4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-chlorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (PubChem CID 46906637) has the molecular formula C21H21Cl2N7O and a molecular weight of 458.35 g/mol. Its IUPAC name is 4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-chlorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-chlorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
PubChem CID46906637
Molecular FormulaC21H21Cl2N7O
Molecular Weight458.35 g/mol
Exact Mass457.12
IUPAC Name4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-chlorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
SMILESClc1ccc(/C=N/Nc2nc(NCc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H21Cl2N7O/c22-17-5-1-15(2-6-17)13-24-19-26-20(28-21(27-19)30-9-11-31-12-10-30)29-25-14-16-3-7-18(23)8-4-16/h1-8,14H,9-13H2,(H2,24,26,27,28,29)/b25-14+
InChIKeyIYCIGGVYYHESMS-AFUMVMLFSA-N
XLogP4.07
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 54.07
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

2,4-Dichlorobenzaldehyde [4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazone
CID 9595521
N-(4-chlorobenzyl)-4,6-di-4-morpholinyl-1,3,5-triazin-2-amine
CID 1291127
N-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-methanimidoyl-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 78225952
2-N,4-N-bis[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 171396062
2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N,6-N-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 177652191
N-benzyl-4-(morpholin-4-yl)-6-{(2E)-2-[2-(trifluoromethyl)benzylidene]hydrazinyl}-1,3,5-triazin-2-amine
CID 9591113
6-(2-chloro-6-fluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine
CID 58065266
6-(2-chloro-6-fluorophenyl)-2-N-[(4-methylphenyl)methylideneamino]-4-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine
CID 68063089
6-chloro-N-(4-chlorobenzyl)-N'-[2-(morpholin-4-yl)ethyl]-1,3,5-triazine-2,4-diamine
CID 1205144
3,4-Dichlorobenzaldehyde (4,6-di-4-morpholinyl-1,3,5-triazin-2-yl)hydrazone
CID 5340397
2-[(2E)-2-(4-chlorobenzylidene)hydrazinyl]-4,6-di(morpholin-4-yl)-1,3,5-triazine
CID 5340892
2,4-Dichlorobenzaldehyde (4,6-di-4-morpholinyl-1,3,5-triazin-2-yl)hydrazone
CID 5341067

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-chlorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-chlorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (CID 46906637) is 4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-chlorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-chlorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-chlorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is Clc1ccc(/C=N/Nc2nc(NCc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-chlorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is IYCIGGVYYHESMS-AFUMVMLFSA-N. The full InChI is InChI=1S/C21H21Cl2N7O/c22-17-5-1-15(2-6-17)13-24-19-26-20(28-21(27-19)30-9-11-31-12-10-30)29-25-14-16-3-7-18(23)8-4-16/h1-8,14H,9-13H2,(H2,24,26,27,28,29)/b25-14+.
What are the key properties of 4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-chlorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-chlorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 458.35 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-chlorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 46906637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).