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

C17H21FN6O2 — CID 134003448

IUPAC4-fluoro-2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline
SMILESO=[N+]([O-])c1cc(F)ccc1NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H21FN6O2/c18-14-3-4-15(16(13-14)24(25)26)19-7-2-8-22-9-11-23(12-10-22)17-20-5-1-6-21-17/h1,3-6,13,19H,2,7-12H2
InChIKeyCCFTUMDQYGKZFS-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.15
Rot. Bonds7

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

4-fluoro-2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline (PubChem CID 134003448) has the molecular formula C17H21FN6O2 and a molecular weight of 360.39 g/mol. Its IUPAC name is 4-fluoro-2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline
PubChem CID134003448
Molecular FormulaC17H21FN6O2
Molecular Weight360.39 g/mol
Exact Mass360.17
IUPAC Name4-fluoro-2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline
SMILESO=[N+]([O-])c1cc(F)ccc1NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H21FN6O2/c18-14-3-4-15(16(13-14)24(25)26)19-7-2-8-22-9-11-23(12-10-22)17-20-5-1-6-21-17/h1,3-6,13,19H,2,7-12H2
InChIKeyCCFTUMDQYGKZFS-UHFFFAOYSA-N
XLogP2.15
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.15
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

2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline
CID 134003510
4-bromo-2-nitro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]aniline
CID 55831081
4-fluoro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline
CID 133283635
N-(4-fluoro-2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine
CID 47121117
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-nitropyridin-2-amine
CID 133294018
5-bromo-4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline
CID 116736925
5-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroaniline
CID 62376423
N-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine
CID 134098351
4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 60666961
N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline
CID 115690021
5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazo[2,1-b][1,3]thiazol-6-amine
CID 25330104
4-fluoro-3-nitrobenzenesulfonamide;4-(3-morpholin-4-ylpropylamino)-3-nitrobenzenesulfonamide
CID 87316206

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline?
The IUPAC name of 4-fluoro-2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline (CID 134003448) is 4-fluoro-2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline.
What is the SMILES notation for 4-fluoro-2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline?
The canonical SMILES for 4-fluoro-2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline is O=[N+]([O-])c1cc(F)ccc1NCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-fluoro-2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline?
The InChIKey is CCFTUMDQYGKZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6O2/c18-14-3-4-15(16(13-14)24(25)26)19-7-2-8-22-9-11-23(12-10-22)17-20-5-1-6-21-17/h1,3-6,13,19H,2,7-12H2.
What are the key properties of 4-fluoro-2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline?
4-fluoro-2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline has a molecular weight of 360.39 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline is sourced from PubChem (CID 134003448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).