N-[3-(2-fluorophenyl)propyl]-6-nitro-7-piperazin-1-ylquinazolin-4-amine

C21H23FN6O2 — CID 70102462

IUPACN-[3-(2-fluorophenyl)propyl]-6-nitro-7-piperazin-1-ylquinazolin-4-amine
SMILESO=[N+]([O-])c1cc2c(NCCCc3ccccc3F)ncnc2cc1N1CCNCC1
InChIInChI=1S/C21H23FN6O2/c22-17-6-2-1-4-15(17)5-3-7-24-21-16-12-20(28(29)30)19(13-18(16)25-14-26-21)27-10-8-23-9-11-27/h1-2,4,6,12-14,23H,3,5,7-11H2,(H,24,25,26)
InChIKeyQYMGTZBYFUQOCE-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.13
Rot. Bonds7

About N-[3-(2-fluorophenyl)propyl]-6-nitro-7-piperazin-1-ylquinazolin-4-amine

N-[3-(2-fluorophenyl)propyl]-6-nitro-7-piperazin-1-ylquinazolin-4-amine (PubChem CID 70102462) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is N-[3-(2-fluorophenyl)propyl]-6-nitro-7-piperazin-1-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-[3-(2-fluorophenyl)propyl]-6-nitro-7-piperazin-1-ylquinazolin-4-amine
PubChem CID70102462
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC NameN-[3-(2-fluorophenyl)propyl]-6-nitro-7-piperazin-1-ylquinazolin-4-amine
SMILESO=[N+]([O-])c1cc2c(NCCCc3ccccc3F)ncnc2cc1N1CCNCC1
InChIInChI=1S/C21H23FN6O2/c22-17-6-2-1-4-15(17)5-3-7-24-21-16-12-20(28(29)30)19(13-18(16)25-14-26-21)27-10-8-23-9-11-27/h1-2,4,6,12-14,23H,3,5,7-11H2,(H,24,25,26)
InChIKeyQYMGTZBYFUQOCE-UHFFFAOYSA-N
XLogP3.13
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
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

6,7-difluoro-N-[2-(2-nitrophenyl)ethyl]quinazolin-4-amine
CID 91643496
N-(1,3-benzodioxol-5-yl)-6-nitro-7-piperazin-1-ylquinazolin-4-amine
CID 11728952
N'-(7-chloro-6-nitroquinazolin-4-yl)-N-phenylethane-1,2-diamine
CID 70098751
4-[2-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-7-piperazin-1-ylquinazoline
CID 70099558
7-N-ethyl-6-nitro-4-N-[(2-piperidin-1-ylphenyl)methyl]quinazoline-4,7-diamine
CID 23293097
7-chloro-N-[2-(2-fluorophenyl)ethyl]quinazolin-4-amine
CID 91647410
N-(2-methylphenyl)-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine
CID 141449332
4-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine
CID 23293018
1-(3-fluoro-2-nitrophenyl)piperazine
CID 53255788
1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane
CID 11713183
N-[2-(2-fluorophenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 39709211
1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-fluorophenyl)propyl]-6-nitro-7-piperazin-1-ylquinazolin-4-amine?
The IUPAC name of N-[3-(2-fluorophenyl)propyl]-6-nitro-7-piperazin-1-ylquinazolin-4-amine (CID 70102462) is N-[3-(2-fluorophenyl)propyl]-6-nitro-7-piperazin-1-ylquinazolin-4-amine.
What is the SMILES notation for N-[3-(2-fluorophenyl)propyl]-6-nitro-7-piperazin-1-ylquinazolin-4-amine?
The canonical SMILES for N-[3-(2-fluorophenyl)propyl]-6-nitro-7-piperazin-1-ylquinazolin-4-amine is O=[N+]([O-])c1cc2c(NCCCc3ccccc3F)ncnc2cc1N1CCNCC1.
What is the InChIKey of N-[3-(2-fluorophenyl)propyl]-6-nitro-7-piperazin-1-ylquinazolin-4-amine?
The InChIKey is QYMGTZBYFUQOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c22-17-6-2-1-4-15(17)5-3-7-24-21-16-12-20(28(29)30)19(13-18(16)25-14-26-21)27-10-8-23-9-11-27/h1-2,4,6,12-14,23H,3,5,7-11H2,(H,24,25,26).
What are the key properties of N-[3-(2-fluorophenyl)propyl]-6-nitro-7-piperazin-1-ylquinazolin-4-amine?
N-[3-(2-fluorophenyl)propyl]-6-nitro-7-piperazin-1-ylquinazolin-4-amine has a molecular weight of 410.45 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-fluorophenyl)propyl]-6-nitro-7-piperazin-1-ylquinazolin-4-amine is sourced from PubChem (CID 70102462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).