5-bromo-3-nitro-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyridin-2-amine

C15H17BrN6O2 — CID 46868351

IUPAC5-bromo-3-nitro-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyridin-2-amine
SMILESNc1ncc(Br)c(N2CCN(Cc3ccncc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17BrN6O2/c16-12-9-19-15(17)14(22(23)24)13(12)21-7-5-20(6-8-21)10-11-1-3-18-4-2-11/h1-4,9H,5-8,10H2,(H2,17,19)
InChIKeyIZCIHTGPVABHFF-UHFFFAOYSA-N
MW393.25 g/mol
LogP2.05
Rot. Bonds4

About 5-bromo-3-nitro-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyridin-2-amine

5-bromo-3-nitro-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyridin-2-amine (PubChem CID 46868351) has the molecular formula C15H17BrN6O2 and a molecular weight of 393.25 g/mol. Its IUPAC name is 5-bromo-3-nitro-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-3-nitro-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyridin-2-amine
PubChem CID46868351
Molecular FormulaC15H17BrN6O2
Molecular Weight393.25 g/mol
Exact Mass392.06
IUPAC Name5-bromo-3-nitro-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyridin-2-amine
SMILESNc1ncc(Br)c(N2CCN(Cc3ccncc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17BrN6O2/c16-12-9-19-15(17)14(22(23)24)13(12)21-7-5-20(6-8-21)10-11-1-3-18-4-2-11/h1-4,9H,5-8,10H2,(H2,17,19)
InChIKeyIZCIHTGPVABHFF-UHFFFAOYSA-N
XLogP2.05
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

5-bromo-2-nitro-N-phenylpyridin-3-amine
CID 2842429
3-nitro-N-(2-pyridin-4-ylethyl)pyridin-2-amine
CID 2804767
2-[4-(5-Nitropyridin-2-yl)piperazin-1-yl]pyrimidine
CID 2848745
3-Bromo-4-methyl-5-nitropyridin-2-amine hydrobromide
CID 122163829
3,5-Dinitro-N-[(pyridin-3-YL)methyl]pyridin-2-amine
CID 2859422
3-Bromo-4-methyl-5-nitropyridin-2-amine
CID 2734424
5-Bromo-3-nitro-2-(piperidin-1-yl)pyridine
CID 46738792
[2-[4-[3-(3-Bromo-2-fluoro-4-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-pyridinyl]-oxidoazanium
CID 57575010
5-Bromo-4-(4-(4-fluorobenzyl)-1,4-diazepan-1-yl)-3-nitropyridin-2-amine
CID 57897211
5-Bromo-4-(4-(4-fluorobenzyl)piperazin-1-yl)-3-nitropyridin-2-amine
CID 57897278
5-Bromo-3-nitro-4-(4-((6-(trifluoromethyl)pyridin-3-yl)methyl)piperazin-1-yl)pyridin-2-amine
CID 57897304
5-Bromo-4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-3-nitropyridin-2-amine
CID 69177002

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-nitro-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyridin-2-amine?
The IUPAC name of 5-bromo-3-nitro-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyridin-2-amine (CID 46868351) is 5-bromo-3-nitro-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyridin-2-amine.
What is the SMILES notation for 5-bromo-3-nitro-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyridin-2-amine?
The canonical SMILES for 5-bromo-3-nitro-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyridin-2-amine is Nc1ncc(Br)c(N2CCN(Cc3ccncc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 5-bromo-3-nitro-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyridin-2-amine?
The InChIKey is IZCIHTGPVABHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN6O2/c16-12-9-19-15(17)14(22(23)24)13(12)21-7-5-20(6-8-21)10-11-1-3-18-4-2-11/h1-4,9H,5-8,10H2,(H2,17,19).
What are the key properties of 5-bromo-3-nitro-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyridin-2-amine?
5-bromo-3-nitro-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyridin-2-amine has a molecular weight of 393.25 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-nitro-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyridin-2-amine is sourced from PubChem (CID 46868351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).