4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-amine

C19H19N7O3 — CID 11646853

IUPAC4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESNc1nc(/C=C/c2ccc([N+](=O)[O-])o2)nc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C19H19N7O3/c20-18-21-16(8-6-15-7-9-17(29-15)26(27)28)22-19(23-18)25-12-10-24(11-13-25)14-4-2-1-3-5-14/h1-9H,10-13H2,(H2,20,21,22,23)/b8-6+
InChIKeyXWMIKHGSRMDQDQ-SOFGYWHQSA-N
MW393.41 g/mol
LogP2.45
Rot. Bonds5

About 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-amine

4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 11646853) has the molecular formula C19H19N7O3 and a molecular weight of 393.41 g/mol. Its IUPAC name is 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-amine
PubChem CID11646853
Molecular FormulaC19H19N7O3
Molecular Weight393.41 g/mol
Exact Mass393.15
IUPAC Name4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESNc1nc(/C=C/c2ccc([N+](=O)[O-])o2)nc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C19H19N7O3/c20-18-21-16(8-6-15-7-9-17(29-15)26(27)28)22-19(23-18)25-12-10-24(11-13-25)14-4-2-1-3-5-14/h1-9H,10-13H2,(H2,20,21,22,23)/b8-6+
InChIKeyXWMIKHGSRMDQDQ-SOFGYWHQSA-N
XLogP2.45
TPSA127.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-amine (CID 11646853) is 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-amine is Nc1nc(/C=C/c2ccc([N+](=O)[O-])o2)nc(N2CCN(c3ccccc3)CC2)n1.
What is the InChIKey of 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is XWMIKHGSRMDQDQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H19N7O3/c20-18-21-16(8-6-15-7-9-17(29-15)26(27)28)22-19(23-18)25-12-10-24(11-13-25)14-4-2-1-3-5-14/h1-9H,10-13H2,(H2,20,21,22,23)/b8-6+.
What are the key properties of 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-amine?
4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 393.41 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 11646853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).