2-N-[(3-chlorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine

C23H19ClN8O3 — CID 3500419

IUPAC2-N-[(3-chlorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(NN=Cc3cccc(Cl)c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C23H19ClN8O3/c1-35-20-11-7-18(8-12-20)27-22-28-21(26-17-5-9-19(10-6-17)32(33)34)29-23(30-22)31-25-14-15-3-2-4-16(24)13-15/h2-14H,1H3,(H3,26,27,28,29,30,31)
InChIKeyXSARNYCSTUROHB-UHFFFAOYSA-N
MW490.91 g/mol
LogP5.38
Rot. Bonds9

About 2-N-[(3-chlorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine

2-N-[(3-chlorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 3500419) has the molecular formula C23H19ClN8O3 and a molecular weight of 490.91 g/mol. Its IUPAC name is 2-N-[(3-chlorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[(3-chlorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID3500419
Molecular FormulaC23H19ClN8O3
Molecular Weight490.91 g/mol
Exact Mass490.13
IUPAC Name2-N-[(3-chlorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(NN=Cc3cccc(Cl)c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C23H19ClN8O3/c1-35-20-11-7-18(8-12-20)27-22-28-21(26-17-5-9-19(10-6-17)32(33)34)29-23(30-22)31-25-14-15-3-2-4-16(24)13-15/h2-14H,1H3,(H3,26,27,28,29,30,31)
InChIKeyXSARNYCSTUROHB-UHFFFAOYSA-N
XLogP5.38
TPSA139.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.91
LogP ≤ 55.38
H-Bond Donors ≤ 53
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-[(3-chlorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[(3-chlorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine (CID 3500419) is 2-N-[(3-chlorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[(3-chlorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[(3-chlorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine is COc1ccc(Nc2nc(NN=Cc3cccc(Cl)c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 2-N-[(3-chlorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is XSARNYCSTUROHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN8O3/c1-35-20-11-7-18(8-12-20)27-22-28-21(26-17-5-9-19(10-6-17)32(33)34)29-23(30-22)31-25-14-15-3-2-4-16(24)13-15/h2-14H,1H3,(H3,26,27,28,29,30,31).
What are the key properties of 2-N-[(3-chlorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?
2-N-[(3-chlorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 490.91 g/mol, XLogP of 5.38, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-chlorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 3500419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).