1-N-[2-[[6-(2,4-dichlorophenyl)-5-nitropyrazin-2-yl]amino]ethyl]-4-nitrobenzene-1,3-diamine

C18H15Cl2N7O4 — CID 22318513

IUPAC1-N-[2-[[6-(2,4-dichlorophenyl)-5-nitropyrazin-2-yl]amino]ethyl]-4-nitrobenzene-1,3-diamine
SMILESNc1cc(NCCNc2cnc([N+](=O)[O-])c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H15Cl2N7O4/c19-10-1-3-12(13(20)7-10)17-18(27(30)31)24-9-16(25-17)23-6-5-22-11-2-4-15(26(28)29)14(21)8-11/h1-4,7-9,22H,5-6,21H2,(H,23,25)
InChIKeyMYQRNPJWROYIGH-UHFFFAOYSA-N
MW464.27 g/mol
LogP4.37
Rot. Bonds8

About 1-N-[2-[[6-(2,4-dichlorophenyl)-5-nitropyrazin-2-yl]amino]ethyl]-4-nitrobenzene-1,3-diamine

1-N-[2-[[6-(2,4-dichlorophenyl)-5-nitropyrazin-2-yl]amino]ethyl]-4-nitrobenzene-1,3-diamine (PubChem CID 22318513) has the molecular formula C18H15Cl2N7O4 and a molecular weight of 464.27 g/mol. Its IUPAC name is 1-N-[2-[[6-(2,4-dichlorophenyl)-5-nitropyrazin-2-yl]amino]ethyl]-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[2-[[6-(2,4-dichlorophenyl)-5-nitropyrazin-2-yl]amino]ethyl]-4-nitrobenzene-1,3-diamine
PubChem CID22318513
Molecular FormulaC18H15Cl2N7O4
Molecular Weight464.27 g/mol
Exact Mass463.06
IUPAC Name1-N-[2-[[6-(2,4-dichlorophenyl)-5-nitropyrazin-2-yl]amino]ethyl]-4-nitrobenzene-1,3-diamine
SMILESNc1cc(NCCNc2cnc([N+](=O)[O-])c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H15Cl2N7O4/c19-10-1-3-12(13(20)7-10)17-18(27(30)31)24-9-16(25-17)23-6-5-22-11-2-4-15(26(28)29)14(21)8-11/h1-4,7-9,22H,5-6,21H2,(H,23,25)
InChIKeyMYQRNPJWROYIGH-UHFFFAOYSA-N
XLogP4.37
TPSA162.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.27
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-N-[2-[[6-(2,4-dichlorophenyl)-5-nitropyrazin-2-yl]amino]ethyl]-4-nitrobenzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[[6-(2,4-dichlorophenyl)-5-nitropyrazin-2-yl]amino]ethyl]-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-[2-[[6-(2,4-dichlorophenyl)-5-nitropyrazin-2-yl]amino]ethyl]-4-nitrobenzene-1,3-diamine (CID 22318513) is 1-N-[2-[[6-(2,4-dichlorophenyl)-5-nitropyrazin-2-yl]amino]ethyl]-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-[2-[[6-(2,4-dichlorophenyl)-5-nitropyrazin-2-yl]amino]ethyl]-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-[2-[[6-(2,4-dichlorophenyl)-5-nitropyrazin-2-yl]amino]ethyl]-4-nitrobenzene-1,3-diamine is Nc1cc(NCCNc2cnc([N+](=O)[O-])c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-N-[2-[[6-(2,4-dichlorophenyl)-5-nitropyrazin-2-yl]amino]ethyl]-4-nitrobenzene-1,3-diamine?
The InChIKey is MYQRNPJWROYIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N7O4/c19-10-1-3-12(13(20)7-10)17-18(27(30)31)24-9-16(25-17)23-6-5-22-11-2-4-15(26(28)29)14(21)8-11/h1-4,7-9,22H,5-6,21H2,(H,23,25).
What are the key properties of 1-N-[2-[[6-(2,4-dichlorophenyl)-5-nitropyrazin-2-yl]amino]ethyl]-4-nitrobenzene-1,3-diamine?
1-N-[2-[[6-(2,4-dichlorophenyl)-5-nitropyrazin-2-yl]amino]ethyl]-4-nitrobenzene-1,3-diamine has a molecular weight of 464.27 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-[[6-(2,4-dichlorophenyl)-5-nitropyrazin-2-yl]amino]ethyl]-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 22318513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).