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

C22H24ClN7O3 — CID 5340012

IUPACN-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
SMILESClc1ccccc1-c1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)o1
InChIInChI=1S/C22H24ClN7O3/c23-18-4-2-1-3-17(18)19-6-5-16(33-19)15-24-28-20-25-21(29-7-11-31-12-8-29)27-22(26-20)30-9-13-32-14-10-30/h1-6,15H,7-14H2,(H,25,26,27,28)/b24-15+
InChIKeyROQCMZAMOPWJRX-BUVRLJJBSA-N
MW469.93 g/mol
LogP2.90
Rot. Bonds6

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

N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 5340012) has the molecular formula C22H24ClN7O3 and a molecular weight of 469.93 g/mol. Its IUPAC name is N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID5340012
Molecular FormulaC22H24ClN7O3
Molecular Weight469.93 g/mol
Exact Mass469.16
IUPAC NameN-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
SMILESClc1ccccc1-c1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)o1
InChIInChI=1S/C22H24ClN7O3/c23-18-4-2-1-3-17(18)19-6-5-16(33-19)15-24-28-20-25-21(29-7-11-31-12-8-29)27-22(26-20)30-9-13-32-14-10-30/h1-6,15H,7-14H2,(H,25,26,27,28)/b24-15+
InChIKeyROQCMZAMOPWJRX-BUVRLJJBSA-N
XLogP2.90
TPSA101.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?
The IUPAC name of N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine (CID 5340012) is N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?
The canonical SMILES for N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine is Clc1ccccc1-c1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)o1.
What is the InChIKey of N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is ROQCMZAMOPWJRX-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H24ClN7O3/c23-18-4-2-1-3-17(18)19-6-5-16(33-19)15-24-28-20-25-21(29-7-11-31-12-8-29)27-22(26-20)30-9-13-32-14-10-30/h1-6,15H,7-14H2,(H,25,26,27,28)/b24-15+.
What are the key properties of N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?
N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 469.93 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 5340012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).