5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]-3-nitropyridin-2-amine

C13H20BrN5O2 — CID 46868348

IUPAC5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]-3-nitropyridin-2-amine
SMILESCC(C)CN1CCN(c2c(Br)cnc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C13H20BrN5O2/c1-9(2)8-17-3-5-18(6-4-17)11-10(14)7-16-13(15)12(11)19(20)21/h7,9H,3-6,8H2,1-2H3,(H2,15,16)
InChIKeyQETOKRYDUVSOKB-UHFFFAOYSA-N
MW358.24 g/mol
LogP2.11
Rot. Bonds4

About 5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]-3-nitropyridin-2-amine

5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]-3-nitropyridin-2-amine (PubChem CID 46868348) has the molecular formula C13H20BrN5O2 and a molecular weight of 358.24 g/mol. Its IUPAC name is 5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]-3-nitropyridin-2-amine
PubChem CID46868348
Molecular FormulaC13H20BrN5O2
Molecular Weight358.24 g/mol
Exact Mass357.08
IUPAC Name5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]-3-nitropyridin-2-amine
SMILESCC(C)CN1CCN(c2c(Br)cnc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C13H20BrN5O2/c1-9(2)8-17-3-5-18(6-4-17)11-10(14)7-16-13(15)12(11)19(20)21/h7,9H,3-6,8H2,1-2H3,(H2,15,16)
InChIKeyQETOKRYDUVSOKB-UHFFFAOYSA-N
XLogP2.11
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]-3-nitropyridin-2-amine 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 5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]-3-nitropyridin-2-amine?
The IUPAC name of 5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]-3-nitropyridin-2-amine (CID 46868348) is 5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]-3-nitropyridin-2-amine.
What is the SMILES notation for 5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]-3-nitropyridin-2-amine?
The canonical SMILES for 5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]-3-nitropyridin-2-amine is CC(C)CN1CCN(c2c(Br)cnc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]-3-nitropyridin-2-amine?
The InChIKey is QETOKRYDUVSOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN5O2/c1-9(2)8-17-3-5-18(6-4-17)11-10(14)7-16-13(15)12(11)19(20)21/h7,9H,3-6,8H2,1-2H3,(H2,15,16).
What are the key properties of 5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]-3-nitropyridin-2-amine?
5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]-3-nitropyridin-2-amine has a molecular weight of 358.24 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]-3-nitropyridin-2-amine is sourced from PubChem (CID 46868348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).