3-bromo-5-nitro-N-(3-piperazin-1-ylpropyl)pyridin-2-amine

C12H18BrN5O2 — CID 79534895

IUPAC3-bromo-5-nitro-N-(3-piperazin-1-ylpropyl)pyridin-2-amine
SMILESO=[N+]([O-])c1cnc(NCCCN2CCNCC2)c(Br)c1
InChIInChI=1S/C12H18BrN5O2/c13-11-8-10(18(19)20)9-16-12(11)15-2-1-5-17-6-3-14-4-7-17/h8-9,14H,1-7H2,(H,15,16)
InChIKeyDYGVPFSGRFYCEF-UHFFFAOYSA-N
MW344.21 g/mol
LogP1.46
Rot. Bonds6

About 3-bromo-5-nitro-N-(3-piperazin-1-ylpropyl)pyridin-2-amine

3-bromo-5-nitro-N-(3-piperazin-1-ylpropyl)pyridin-2-amine (PubChem CID 79534895) has the molecular formula C12H18BrN5O2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-bromo-5-nitro-N-(3-piperazin-1-ylpropyl)pyridin-2-amine.

Molecular Properties

Compound Name3-bromo-5-nitro-N-(3-piperazin-1-ylpropyl)pyridin-2-amine
PubChem CID79534895
Molecular FormulaC12H18BrN5O2
Molecular Weight344.21 g/mol
Exact Mass343.06
IUPAC Name3-bromo-5-nitro-N-(3-piperazin-1-ylpropyl)pyridin-2-amine
SMILESO=[N+]([O-])c1cnc(NCCCN2CCNCC2)c(Br)c1
InChIInChI=1S/C12H18BrN5O2/c13-11-8-10(18(19)20)9-16-12(11)15-2-1-5-17-6-3-14-4-7-17/h8-9,14H,1-7H2,(H,15,16)
InChIKeyDYGVPFSGRFYCEF-UHFFFAOYSA-N
XLogP1.46
TPSA83.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine
CID 79534604
N-[2-(azepan-1-yl)ethyl]-3-bromo-5-nitropyridin-2-amine
CID 79534244
3-bromo-N-(4-methylpentyl)-5-nitropyridin-2-amine
CID 79534609
N'-(3-bromo-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 79534716
7-[(3-bromo-5-nitro-2-pyridinyl)amino]heptanoic acid
CID 79535669
2-bromo-4-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119392673
3-nitro-N-(3-piperazin-1-ylpropyl)pyridin-4-amine
CID 43443436
2-[(3-bromo-5-nitro-2-pyridinyl)amino]ethyl carbamate
CID 83205044
3-bromo-N-[2-(cyclopropylmethoxy)ethyl]-5-nitropyridin-2-amine
CID 113250347
5-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline
CID 115471810
N-(3-bromo-5-nitro-2-pyridinyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 79534620
3-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-dimethylpropanamide
CID 79535237

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitro-N-(3-piperazin-1-ylpropyl)pyridin-2-amine?
The IUPAC name of 3-bromo-5-nitro-N-(3-piperazin-1-ylpropyl)pyridin-2-amine (CID 79534895) is 3-bromo-5-nitro-N-(3-piperazin-1-ylpropyl)pyridin-2-amine.
What is the SMILES notation for 3-bromo-5-nitro-N-(3-piperazin-1-ylpropyl)pyridin-2-amine?
The canonical SMILES for 3-bromo-5-nitro-N-(3-piperazin-1-ylpropyl)pyridin-2-amine is O=[N+]([O-])c1cnc(NCCCN2CCNCC2)c(Br)c1.
What is the InChIKey of 3-bromo-5-nitro-N-(3-piperazin-1-ylpropyl)pyridin-2-amine?
The InChIKey is DYGVPFSGRFYCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN5O2/c13-11-8-10(18(19)20)9-16-12(11)15-2-1-5-17-6-3-14-4-7-17/h8-9,14H,1-7H2,(H,15,16).
What are the key properties of 3-bromo-5-nitro-N-(3-piperazin-1-ylpropyl)pyridin-2-amine?
3-bromo-5-nitro-N-(3-piperazin-1-ylpropyl)pyridin-2-amine has a molecular weight of 344.21 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-nitro-N-(3-piperazin-1-ylpropyl)pyridin-2-amine is sourced from PubChem (CID 79534895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).