2-N,2-N-diethyl-4-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine

C21H24N8O3 — CID 4274300

IUPAC2-N,2-N-diethyl-4-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)c1nc(NN=Cc2cccc([N+](=O)[O-])c2OC)nc(Nc2ccccc2)n1
InChIInChI=1S/C21H24N8O3/c1-4-28(5-2)21-25-19(23-16-11-7-6-8-12-16)24-20(26-21)27-22-14-15-10-9-13-17(29(30)31)18(15)32-3/h6-14H,4-5H2,1-3H3,(H2,23,24,25,26,27)
InChIKeyMWNLNLNTUGQRJK-UHFFFAOYSA-N
MW436.48 g/mol
LogP3.82
Rot. Bonds10

About 2-N,2-N-diethyl-4-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine

2-N,2-N-diethyl-4-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 4274300) has the molecular formula C21H24N8O3 and a molecular weight of 436.48 g/mol. Its IUPAC name is 2-N,2-N-diethyl-4-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,2-N-diethyl-4-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
PubChem CID4274300
Molecular FormulaC21H24N8O3
Molecular Weight436.48 g/mol
Exact Mass436.20
IUPAC Name2-N,2-N-diethyl-4-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)c1nc(NN=Cc2cccc([N+](=O)[O-])c2OC)nc(Nc2ccccc2)n1
InChIInChI=1S/C21H24N8O3/c1-4-28(5-2)21-25-19(23-16-11-7-6-8-12-16)24-20(26-21)27-22-14-15-10-9-13-17(29(30)31)18(15)32-3/h6-14H,4-5H2,1-3H3,(H2,23,24,25,26,27)
InChIKeyMWNLNLNTUGQRJK-UHFFFAOYSA-N
XLogP3.82
TPSA130.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-diethyl-4-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,2-N-diethyl-4-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine (CID 4274300) is 2-N,2-N-diethyl-4-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,2-N-diethyl-4-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,2-N-diethyl-4-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine is CCN(CC)c1nc(NN=Cc2cccc([N+](=O)[O-])c2OC)nc(Nc2ccccc2)n1.
What is the InChIKey of 2-N,2-N-diethyl-4-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is MWNLNLNTUGQRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O3/c1-4-28(5-2)21-25-19(23-16-11-7-6-8-12-16)24-20(26-21)27-22-14-15-10-9-13-17(29(30)31)18(15)32-3/h6-14H,4-5H2,1-3H3,(H2,23,24,25,26,27).
What are the key properties of 2-N,2-N-diethyl-4-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine?
2-N,2-N-diethyl-4-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 436.48 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-diethyl-4-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 4274300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).