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

C22H24N8O5 — CID 6244076

IUPAC4,6-dimorpholin-4-yl-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazin-2-amine
SMILESO=[N+]([O-])c1cccc(-c2ccc(/C=N\Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c1
InChIInChI=1S/C22H24N8O5/c31-30(32)17-3-1-2-16(14-17)19-5-4-18(35-19)15-23-27-20-24-21(28-6-10-33-11-7-28)26-22(25-20)29-8-12-34-13-9-29/h1-5,14-15H,6-13H2,(H,24,25,26,27)/b23-15-
InChIKeyCFOQJUMTPDYPJM-HAHDFKILSA-N
MW480.49 g/mol
LogP2.16
Rot. Bonds7

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

4,6-dimorpholin-4-yl-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazin-2-amine (PubChem CID 6244076) has the molecular formula C22H24N8O5 and a molecular weight of 480.49 g/mol. Its IUPAC name is 4,6-dimorpholin-4-yl-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4,6-dimorpholin-4-yl-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazin-2-amine
PubChem CID6244076
Molecular FormulaC22H24N8O5
Molecular Weight480.49 g/mol
Exact Mass480.19
IUPAC Name4,6-dimorpholin-4-yl-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazin-2-amine
SMILESO=[N+]([O-])c1cccc(-c2ccc(/C=N\Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c1
InChIInChI=1S/C22H24N8O5/c31-30(32)17-3-1-2-16(14-17)19-5-4-18(35-19)15-23-27-20-24-21(28-6-10-33-11-7-28)26-22(25-20)29-8-12-34-13-9-29/h1-5,14-15H,6-13H2,(H,24,25,26,27)/b23-15-
InChIKeyCFOQJUMTPDYPJM-HAHDFKILSA-N
XLogP2.16
TPSA144.28 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-morpholin-4-yl-6-pyrrolidin-1-yl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1,3,5-triazin-2-amine
CID 34360960
2-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 3096222
4-N-(4-nitrophenyl)-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 56698753
2-N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 90484635
N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine
CID 21208899
2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 171979596
[3-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 124529711
N-[(5-nitrofuran-2-yl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 4055851
2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135637378
4-N-(2-methylphenyl)-6-morpholin-4-yl-2-N-[(3-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
CID 4218459
3-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 18529853
N-(benzylideneamino)-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 2849563

Frequently Asked Questions

What is the IUPAC name of 4,6-dimorpholin-4-yl-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazin-2-amine?
The IUPAC name of 4,6-dimorpholin-4-yl-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazin-2-amine (CID 6244076) is 4,6-dimorpholin-4-yl-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4,6-dimorpholin-4-yl-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazin-2-amine?
The canonical SMILES for 4,6-dimorpholin-4-yl-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazin-2-amine is O=[N+]([O-])c1cccc(-c2ccc(/C=N\Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c1.
What is the InChIKey of 4,6-dimorpholin-4-yl-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazin-2-amine?
The InChIKey is CFOQJUMTPDYPJM-HAHDFKILSA-N. The full InChI is InChI=1S/C22H24N8O5/c31-30(32)17-3-1-2-16(14-17)19-5-4-18(35-19)15-23-27-20-24-21(28-6-10-33-11-7-28)26-22(25-20)29-8-12-34-13-9-29/h1-5,14-15H,6-13H2,(H,24,25,26,27)/b23-15-.
What are the key properties of 4,6-dimorpholin-4-yl-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazin-2-amine?
4,6-dimorpholin-4-yl-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazin-2-amine has a molecular weight of 480.49 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimorpholin-4-yl-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazin-2-amine is sourced from PubChem (CID 6244076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).