N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine

C18H21Cl2N7O2 — CID 5340397

IUPACN-[(E)-(3,4-dichlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
SMILESClc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1Cl
InChIInChI=1S/C18H21Cl2N7O2/c19-14-2-1-13(11-15(14)20)12-21-25-16-22-17(26-3-7-28-8-4-26)24-18(23-16)27-5-9-29-10-6-27/h1-2,11-12H,3-10H2,(H,22,23,24,25)/b21-12+
InChIKeyIRYMRFAWVMXXKL-CIAFOILYSA-N
MW438.32 g/mol
LogP2.30
Rot. Bonds5

About N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine

N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 5340397) has the molecular formula C18H21Cl2N7O2 and a molecular weight of 438.32 g/mol. Its IUPAC name is N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[(E)-(3,4-dichlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID5340397
Molecular FormulaC18H21Cl2N7O2
Molecular Weight438.32 g/mol
Exact Mass437.11
IUPAC NameN-[(E)-(3,4-dichlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
SMILESClc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1Cl
InChIInChI=1S/C18H21Cl2N7O2/c19-14-2-1-13(11-15(14)20)12-21-25-16-22-17(26-3-7-28-8-4-26)24-18(23-16)27-5-9-29-10-6-27/h1-2,11-12H,3-10H2,(H,22,23,24,25)/b21-12+
InChIKeyIRYMRFAWVMXXKL-CIAFOILYSA-N
XLogP2.30
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
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

3-(2-Chlorophenyl)acrylaldehyde [4,6-di(4-morpholinyl)-1,3,5-triazin-2-yl]hydrazone
CID 5339229
2-Methyl-3-phenylacrylaldehyde [4,6-di(4-morpholinyl)-1,3,5-triazin-2-yl]hydrazone
CID 5435819
N-[(E)-benzylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 5340100
4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-chlorophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 46906637
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-[(2E)-2-(4-chlorobenzylidene)hydrazinyl]-4,6-di(morpholin-4-yl)-1,3,5-triazine
CID 5340892
[(1E)-2-(2,4-dichlorophenyl)-1-azavinyl](4,6-dimorpholin-4-yl(1,3,5-triazin-2-yl))amine
CID 5341067
N-[(2-chloro-6-fluorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 3293351
N-[(2-chloro-6-fluorophenyl)methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 4189282
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 5784945
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 6032128
2-[(2E)-2-(2-chloro-6-fluorobenzylidene)hydrazinyl]-4-(morpholin-4-yl)-6-(piperidin-1-yl)-1,3,5-triazine
CID 9652201

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?
The IUPAC name of N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine (CID 5340397) is N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?
The canonical SMILES for N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine is Clc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1Cl.
What is the InChIKey of N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is IRYMRFAWVMXXKL-CIAFOILYSA-N. The full InChI is InChI=1S/C18H21Cl2N7O2/c19-14-2-1-13(11-15(14)20)12-21-25-16-22-17(26-3-7-28-8-4-26)24-18(23-16)27-5-9-29-10-6-27/h1-2,11-12H,3-10H2,(H,22,23,24,25)/b21-12+.
What are the key properties of N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 438.32 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 5340397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).