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

C18H22ClN7O2 — CID 5340892

IUPACN-[(E)-(4-chlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
SMILESClc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C18H22ClN7O2/c19-15-3-1-14(2-4-15)13-20-24-16-21-17(25-5-9-27-10-6-25)23-18(22-16)26-7-11-28-12-8-26/h1-4,13H,5-12H2,(H,21,22,23,24)/b20-13+
InChIKeyXBATUADSKOXQJJ-DEDYPNTBSA-N
MW403.87 g/mol
LogP1.64
Rot. Bonds5

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

N-[(E)-(4-chlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 5340892) has the molecular formula C18H22ClN7O2 and a molecular weight of 403.87 g/mol. Its IUPAC name is N-[(E)-(4-chlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[(E)-(4-chlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID5340892
Molecular FormulaC18H22ClN7O2
Molecular Weight403.87 g/mol
Exact Mass403.15
IUPAC NameN-[(E)-(4-chlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
SMILESClc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C18H22ClN7O2/c19-15-3-1-14(2-4-15)13-20-24-16-21-17(25-5-9-27-10-6-25)23-18(22-16)26-7-11-28-12-8-26/h1-4,13H,5-12H2,(H,21,22,23,24)/b20-13+
InChIKeyXBATUADSKOXQJJ-DEDYPNTBSA-N
XLogP1.64
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 51.64
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?
The IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine (CID 5340892) is N-[(E)-(4-chlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[(E)-(4-chlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?
The canonical SMILES for N-[(E)-(4-chlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine is Clc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of N-[(E)-(4-chlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is XBATUADSKOXQJJ-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H22ClN7O2/c19-15-3-1-14(2-4-15)13-20-24-16-21-17(25-5-9-27-10-6-25)23-18(22-16)26-7-11-28-12-8-26/h1-4,13H,5-12H2,(H,21,22,23,24)/b20-13+.
What are the key properties of N-[(E)-(4-chlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?
N-[(E)-(4-chlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 403.87 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chlorophenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 5340892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).