4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid

C21H19FN6O4 — CID 22538508

IUPAC4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncnc(N3CCN(c4ccc(F)cc4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H19FN6O4/c22-15-3-7-17(8-4-15)26-9-11-27(12-10-26)20-18(28(31)32)19(23-13-24-20)25-16-5-1-14(2-6-16)21(29)30/h1-8,13H,9-12H2,(H,29,30)(H,23,24,25)
InChIKeyUCYCAMMFRBIGLJ-UHFFFAOYSA-N
MW438.42 g/mol
LogP3.29
Rot. Bonds6

About 4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid

4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid (PubChem CID 22538508) has the molecular formula C21H19FN6O4 and a molecular weight of 438.42 g/mol. Its IUPAC name is 4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid
PubChem CID22538508
Molecular FormulaC21H19FN6O4
Molecular Weight438.42 g/mol
Exact Mass438.15
IUPAC Name4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncnc(N3CCN(c4ccc(F)cc4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H19FN6O4/c22-15-3-7-17(8-4-15)26-9-11-27(12-10-26)20-18(28(31)32)19(23-13-24-20)25-16-5-1-14(2-6-16)21(29)30/h1-8,13H,9-12H2,(H,29,30)(H,23,24,25)
InChIKeyUCYCAMMFRBIGLJ-UHFFFAOYSA-N
XLogP3.29
TPSA124.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid (CID 22538508) is 4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2ncnc(N3CCN(c4ccc(F)cc4)CC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid?
The InChIKey is UCYCAMMFRBIGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O4/c22-15-3-7-17(8-4-15)26-9-11-27(12-10-26)20-18(28(31)32)19(23-13-24-20)25-16-5-1-14(2-6-16)21(29)30/h1-8,13H,9-12H2,(H,29,30)(H,23,24,25).
What are the key properties of 4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid?
4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid has a molecular weight of 438.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 22538508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).