2-bromo-4-chloro-5-nitropyridine;2-bromo-4-methyl-5-nitropyridine;5-isocyano-N-(4-methyl-5-nitro-2-pyridinyl)pyrazin-2-amine;5-isocyanopyrazin-2-amine;2-N-(5-isocyanopyrazin-2-yl)-4-methylpyridine-2,5-diamine

C38H29Br2ClN20O6 — CID 159252263

About 2-bromo-4-chloro-5-nitropyridine;2-bromo-4-methyl-5-nitropyridine;5-isocyano-N-(4-methyl-5-nitro-2-pyridinyl)pyrazin-2-amine;5-isocyanopyrazin-2-amine;2-N-(5-isocyanopyrazin-2-yl)-4-methylpyridine-2,5-diamine

2-bromo-4-chloro-5-nitropyridine;2-bromo-4-methyl-5-nitropyridine;5-isocyano-N-(4-methyl-5-nitro-2-pyridinyl)pyrazin-2-amine;5-isocyanopyrazin-2-amine;2-N-(5-isocyanopyrazin-2-yl)-4-methylpyridine-2,5-diamine (PubChem CID 159252263) has the molecular formula C38H29Br2ClN20O6 and a molecular weight of 1057.04 g/mol. Its IUPAC name is 2-bromo-4-chloro-5-nitropyridine;2-bromo-4-methyl-5-nitropyridine;5-isocyano-N-(4-methyl-5-nitro-2-pyridinyl)pyrazin-2-amine;5-isocyanopyrazin-2-amine;2-N-(5-isocyanopyrazin-2-yl)-4-methylpyridine-2,5-diamine.

Molecular Properties

• Compound Name: 2-bromo-4-chloro-5-nitropyridine;2-bromo-4-methyl-5-nitropyridine;5-isocyano-N-(4-methyl-5-nitro-2-pyridinyl)pyrazin-2-amine;5-isocyanopyrazin-2-amine;2-N-(5-isocyanopyrazin-2-yl)-4-methylpyridine-2,5-diamine
• PubChem CID: 159252263
• Molecular Formula: C38H29Br2ClN20O6
• Molecular Weight: 1057.04 g/mol
• Exact Mass: 1054.06
• IUPAC Name: 2-bromo-4-chloro-5-nitropyridine;2-bromo-4-methyl-5-nitropyridine;5-isocyano-N-(4-methyl-5-nitro-2-pyridinyl)pyrazin-2-amine;5-isocyanopyrazin-2-amine;2-N-(5-isocyanopyrazin-2-yl)-4-methylpyridine-2,5-diamine
• SMILES: Cc1cc(Br)ncc1[N+](=O)[O-].O=[N+]([O-])c1cnc(Br)cc1Cl.[C-]#[N+]c1cnc(N)cn1.[C-]#[N+]c1cnc(Nc2cc(C)c(N)cn2)cn1.[C-]#[N+]c1cnc(Nc2cc(C)c([N+](=O)[O-])cn2)cn1
• InChI: InChI=1S/C11H8N6O2.C11H10N6.C6H5BrN2O2.C5H2BrClN2O2.C5H4N4/c1-7-3-9(13-4-8(7)17(18)19)16-11-6-14-10(12-2)5-15-11;1-7-3-9(14-4-8(7)12)17-11-6-15-10(13-2)5-16-11;1-4-2-6(7)8-3-5(4)9(10)11;6-5-1-3(7)4(2-8-5)9(10)11;1-7-5-3-8-4(6)2-9-5/h3-6H,1H3,(H,13,15,16);3-6H,12H2,1H3,(H,14,16,17);2-3H,1H3;1-2H;2-3H,(H2,6,8)
• InChIKey: KVLGXOJLUKUBBY-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 347.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.04
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-5-nitropyridine;2-bromo-4-methyl-5-nitropyridine;5-isocyano-N-(4-methyl-5-nitro-2-pyridinyl)pyrazin-2-amine;5-isocyanopyrazin-2-amine;2-N-(5-isocyanopyrazin-2-yl)-4-methylpyridine-2,5-diamine?

The IUPAC name of 2-bromo-4-chloro-5-nitropyridine;2-bromo-4-methyl-5-nitropyridine;5-isocyano-N-(4-methyl-5-nitro-2-pyridinyl)pyrazin-2-amine;5-isocyanopyrazin-2-amine;2-N-(5-isocyanopyrazin-2-yl)-4-methylpyridine-2,5-diamine (CID 159252263) is 2-bromo-4-chloro-5-nitropyridine;2-bromo-4-methyl-5-nitropyridine;5-isocyano-N-(4-methyl-5-nitro-2-pyridinyl)pyrazin-2-amine;5-isocyanopyrazin-2-amine;2-N-(5-isocyanopyrazin-2-yl)-4-methylpyridine-2,5-diamine.

What is the SMILES notation for 2-bromo-4-chloro-5-nitropyridine;2-bromo-4-methyl-5-nitropyridine;5-isocyano-N-(4-methyl-5-nitro-2-pyridinyl)pyrazin-2-amine;5-isocyanopyrazin-2-amine;2-N-(5-isocyanopyrazin-2-yl)-4-methylpyridine-2,5-diamine?

The canonical SMILES for 2-bromo-4-chloro-5-nitropyridine;2-bromo-4-methyl-5-nitropyridine;5-isocyano-N-(4-methyl-5-nitro-2-pyridinyl)pyrazin-2-amine;5-isocyanopyrazin-2-amine;2-N-(5-isocyanopyrazin-2-yl)-4-methylpyridine-2,5-diamine is Cc1cc(Br)ncc1[N+](=O)[O-].O=[N+]([O-])c1cnc(Br)cc1Cl.[C-]#[N+]c1cnc(N)cn1.[C-]#[N+]c1cnc(Nc2cc(C)c(N)cn2)cn1.[C-]#[N+]c1cnc(Nc2cc(C)c([N+](=O)[O-])cn2)cn1.

What is the InChIKey of 2-bromo-4-chloro-5-nitropyridine;2-bromo-4-methyl-5-nitropyridine;5-isocyano-N-(4-methyl-5-nitro-2-pyridinyl)pyrazin-2-amine;5-isocyanopyrazin-2-amine;2-N-(5-isocyanopyrazin-2-yl)-4-methylpyridine-2,5-diamine?

The InChIKey is KVLGXOJLUKUBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O2.C11H10N6.C6H5BrN2O2.C5H2BrClN2O2.C5H4N4/c1-7-3-9(13-4-8(7)17(18)19)16-11-6-14-10(12-2)5-15-11;1-7-3-9(14-4-8(7)12)17-11-6-15-10(13-2)5-16-11;1-4-2-6(7)8-3-5(4)9(10)11;6-5-1-3(7)4(2-8-5)9(10)11;1-7-5-3-8-4(6)2-9-5/h3-6H,1H3,(H,13,15,16);3-6H,12H2,1H3,(H,14,16,17);2-3H,1H3;1-2H;2-3H,(H2,6,8).

What are the key properties of 2-bromo-4-chloro-5-nitropyridine;2-bromo-4-methyl-5-nitropyridine;5-isocyano-N-(4-methyl-5-nitro-2-pyridinyl)pyrazin-2-amine;5-isocyanopyrazin-2-amine;2-N-(5-isocyanopyrazin-2-yl)-4-methylpyridine-2,5-diamine?

2-bromo-4-chloro-5-nitropyridine;2-bromo-4-methyl-5-nitropyridine;5-isocyano-N-(4-methyl-5-nitro-2-pyridinyl)pyrazin-2-amine;5-isocyanopyrazin-2-amine;2-N-(5-isocyanopyrazin-2-yl)-4-methylpyridine-2,5-diamine has a molecular weight of 1057.04 g/mol, XLogP of 9.52, 7 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-chloro-5-nitropyridine;2-bromo-4-methyl-5-nitropyridine;5-isocyano-N-(4-methyl-5-nitro-2-pyridinyl)pyrazin-2-amine;5-isocyanopyrazin-2-amine;2-N-(5-isocyanopyrazin-2-yl)-4-methylpyridine-2,5-diamine is sourced from PubChem (CID 159252263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).