2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline

C17H22N6O2 — CID 134003510

IUPAC2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline
SMILESO=[N+]([O-])c1ccccc1NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H22N6O2/c24-23(25)16-6-2-1-5-15(16)18-9-4-10-21-11-13-22(14-12-21)17-19-7-3-8-20-17/h1-3,5-8,18H,4,9-14H2
InChIKeyXMKSHNLKUVTQGV-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.01
Rot. Bonds7

About 2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline

2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline (PubChem CID 134003510) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline.

Molecular Properties

Compound Name2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline
PubChem CID134003510
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline
SMILESO=[N+]([O-])c1ccccc1NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H22N6O2/c24-23(25)16-6-2-1-5-15(16)18-9-4-10-21-11-13-22(14-12-21)17-19-7-3-8-20-17/h1-3,5-8,18H,4,9-14H2
InChIKeyXMKSHNLKUVTQGV-UHFFFAOYSA-N
XLogP2.01
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-fluoro-2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline
CID 134003448
4-bromo-2-nitro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]aniline
CID 55831081
2-(2-nitrophenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 60545132
N-[3-(4-benzylpiperidin-1-yl)propyl]-2-nitroaniline
CID 10594240
2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 60658869
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-nitropyridin-2-amine
CID 133294018
3-nitro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyrido[1,2-a]pyrimidin-4-one
CID 42947555
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine
CID 134098351
5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazo[2,1-b][1,3]thiazol-6-amine
CID 25330104
N-[2-(naphthalen-1-ylamino)ethyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1-sulfonamide
CID 118724852

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline?
The IUPAC name of 2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline (CID 134003510) is 2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline.
What is the SMILES notation for 2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline?
The canonical SMILES for 2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline is O=[N+]([O-])c1ccccc1NCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline?
The InChIKey is XMKSHNLKUVTQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c24-23(25)16-6-2-1-5-15(16)18-9-4-10-21-11-13-22(14-12-21)17-19-7-3-8-20-17/h1-3,5-8,18H,4,9-14H2.
What are the key properties of 2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline?
2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline has a molecular weight of 342.40 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline is sourced from PubChem (CID 134003510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).