4-bromo-2-nitro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]aniline

C16H19BrN6O2 — CID 55831081

IUPAC4-bromo-2-nitro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]aniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H19BrN6O2/c17-13-2-3-14(15(12-13)23(24)25)18-6-7-21-8-10-22(11-9-21)16-19-4-1-5-20-16/h1-5,12,18H,6-11H2
InChIKeyWFJVQAQJZYMGMZ-UHFFFAOYSA-N
MW407.27 g/mol
LogP2.38
Rot. Bonds6

About 4-bromo-2-nitro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]aniline

4-bromo-2-nitro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]aniline (PubChem CID 55831081) has the molecular formula C16H19BrN6O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is 4-bromo-2-nitro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-2-nitro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]aniline
PubChem CID55831081
Molecular FormulaC16H19BrN6O2
Molecular Weight407.27 g/mol
Exact Mass406.08
IUPAC Name4-bromo-2-nitro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]aniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H19BrN6O2/c17-13-2-3-14(15(12-13)23(24)25)18-6-7-21-8-10-22(11-9-21)16-19-4-1-5-20-16/h1-5,12,18H,6-11H2
InChIKeyWFJVQAQJZYMGMZ-UHFFFAOYSA-N
XLogP2.38
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 52.38
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

4-fluoro-2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline
CID 134003448
2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline
CID 134003510
2,4-dinitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]aniline
CID 38794679
2-(2-nitrophenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 60545132
1-[2-(4-bromo-2-nitroanilino)ethyl]imidazole-4-carboxylic acid
CID 107498770
4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde
CID 115279399
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-methyl-2-nitroaniline
CID 133389194
7-chloro-N-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]quinolin-4-amine
CID 52942606
4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 24902957
4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline
CID 78918460
4-fluoro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline
CID 133283635
4-bromo-2-nitro-N-(2-phenylethyl)aniline
CID 24902950

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]aniline?
The IUPAC name of 4-bromo-2-nitro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]aniline (CID 55831081) is 4-bromo-2-nitro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]aniline.
What is the SMILES notation for 4-bromo-2-nitro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]aniline?
The canonical SMILES for 4-bromo-2-nitro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]aniline is O=[N+]([O-])c1cc(Br)ccc1NCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-bromo-2-nitro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]aniline?
The InChIKey is WFJVQAQJZYMGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN6O2/c17-13-2-3-14(15(12-13)23(24)25)18-6-7-21-8-10-22(11-9-21)16-19-4-1-5-20-16/h1-5,12,18H,6-11H2.
What are the key properties of 4-bromo-2-nitro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]aniline?
4-bromo-2-nitro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]aniline has a molecular weight of 407.27 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]aniline is sourced from PubChem (CID 55831081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).