2-N-(4-chlorophenyl)-6-N-(furan-2-ylmethyl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine

C20H16ClN7O3 — CID 3116177

IUPAC2-N-(4-chlorophenyl)-6-N-(furan-2-ylmethyl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
SMILESO=[N+]([O-])c1ccc(Nc2nc(NCc3ccco3)nc(Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H16ClN7O3/c21-13-3-5-14(6-4-13)23-19-25-18(22-12-17-2-1-11-31-17)26-20(27-19)24-15-7-9-16(10-8-15)28(29)30/h1-11H,12H2,(H3,22,23,24,25,26,27)
InChIKeyJYBMEGFQNXXDKL-UHFFFAOYSA-N
MW437.85 g/mol
LogP5.13
Rot. Bonds8

About 2-N-(4-chlorophenyl)-6-N-(furan-2-ylmethyl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine

2-N-(4-chlorophenyl)-6-N-(furan-2-ylmethyl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 3116177) has the molecular formula C20H16ClN7O3 and a molecular weight of 437.85 g/mol. Its IUPAC name is 2-N-(4-chlorophenyl)-6-N-(furan-2-ylmethyl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(4-chlorophenyl)-6-N-(furan-2-ylmethyl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID3116177
Molecular FormulaC20H16ClN7O3
Molecular Weight437.85 g/mol
Exact Mass437.10
IUPAC Name2-N-(4-chlorophenyl)-6-N-(furan-2-ylmethyl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
SMILESO=[N+]([O-])c1ccc(Nc2nc(NCc3ccco3)nc(Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H16ClN7O3/c21-13-3-5-14(6-4-13)23-19-25-18(22-12-17-2-1-11-31-17)26-20(27-19)24-15-7-9-16(10-8-15)28(29)30/h1-11H,12H2,(H3,22,23,24,25,26,27)
InChIKeyJYBMEGFQNXXDKL-UHFFFAOYSA-N
XLogP5.13
TPSA131.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.85
LogP ≤ 55.13
H-Bond Donors ≤ 53
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 2-N-(4-chlorophenyl)-6-N-(furan-2-ylmethyl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-(4-chlorophenyl)-6-N-(furan-2-ylmethyl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine (CID 3116177) is 2-N-(4-chlorophenyl)-6-N-(furan-2-ylmethyl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-(4-chlorophenyl)-6-N-(furan-2-ylmethyl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-(4-chlorophenyl)-6-N-(furan-2-ylmethyl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine is O=[N+]([O-])c1ccc(Nc2nc(NCc3ccco3)nc(Nc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 2-N-(4-chlorophenyl)-6-N-(furan-2-ylmethyl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is JYBMEGFQNXXDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN7O3/c21-13-3-5-14(6-4-13)23-19-25-18(22-12-17-2-1-11-31-17)26-20(27-19)24-15-7-9-16(10-8-15)28(29)30/h1-11H,12H2,(H3,22,23,24,25,26,27).
What are the key properties of 2-N-(4-chlorophenyl)-6-N-(furan-2-ylmethyl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?
2-N-(4-chlorophenyl)-6-N-(furan-2-ylmethyl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 437.85 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chlorophenyl)-6-N-(furan-2-ylmethyl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 3116177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).