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

C16H19BrN6O2 — CID 46868349

IUPAC5-bromo-3-nitro-4-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]pyridin-2-amine
SMILESCC(c1ccncc1)N1CCN(c2c(Br)cnc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H19BrN6O2/c1-11(12-2-4-19-5-3-12)21-6-8-22(9-7-21)14-13(17)10-20-16(18)15(14)23(24)25/h2-5,10-11H,6-9H2,1H3,(H2,18,20)
InChIKeyYRSVSDNDBYUNPP-UHFFFAOYSA-N
MW407.27 g/mol
LogP2.61
Rot. Bonds4

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

5-bromo-3-nitro-4-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]pyridin-2-amine (PubChem CID 46868349) has the molecular formula C16H19BrN6O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is 5-bromo-3-nitro-4-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-3-nitro-4-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]pyridin-2-amine
PubChem CID46868349
Molecular FormulaC16H19BrN6O2
Molecular Weight407.27 g/mol
Exact Mass406.08
IUPAC Name5-bromo-3-nitro-4-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]pyridin-2-amine
SMILESCC(c1ccncc1)N1CCN(c2c(Br)cnc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H19BrN6O2/c1-11(12-2-4-19-5-3-12)21-6-8-22(9-7-21)14-13(17)10-20-16(18)15(14)23(24)25/h2-5,10-11H,6-9H2,1H3,(H2,18,20)
InChIKeyYRSVSDNDBYUNPP-UHFFFAOYSA-N
XLogP2.61
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 52.61
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-nitro-4-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]pyridin-2-amine?
The IUPAC name of 5-bromo-3-nitro-4-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]pyridin-2-amine (CID 46868349) is 5-bromo-3-nitro-4-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]pyridin-2-amine.
What is the SMILES notation for 5-bromo-3-nitro-4-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]pyridin-2-amine?
The canonical SMILES for 5-bromo-3-nitro-4-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]pyridin-2-amine is CC(c1ccncc1)N1CCN(c2c(Br)cnc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 5-bromo-3-nitro-4-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]pyridin-2-amine?
The InChIKey is YRSVSDNDBYUNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN6O2/c1-11(12-2-4-19-5-3-12)21-6-8-22(9-7-21)14-13(17)10-20-16(18)15(14)23(24)25/h2-5,10-11H,6-9H2,1H3,(H2,18,20).
What are the key properties of 5-bromo-3-nitro-4-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]pyridin-2-amine?
5-bromo-3-nitro-4-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]pyridin-2-amine has a molecular weight of 407.27 g/mol, XLogP of 2.61, 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-(1-pyridin-4-ylethyl)piperazin-1-yl]pyridin-2-amine is sourced from PubChem (CID 46868349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).