1-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid

C20H23FN6O4 — CID 22538510

IUPAC1-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncnc(N3CCN(c4ccc(F)cc4)CC3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H23FN6O4/c21-15-1-3-16(4-2-15)24-9-11-26(12-10-24)19-17(27(30)31)18(22-13-23-19)25-7-5-14(6-8-25)20(28)29/h1-4,13-14H,5-12H2,(H,28,29)
InChIKeyBZXULBKDKJIFJT-UHFFFAOYSA-N
MW430.44 g/mol
LogP2.15
Rot. Bonds5

About 1-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 22538510) has the molecular formula C20H23FN6O4 and a molecular weight of 430.44 g/mol. Its IUPAC name is 1-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID22538510
Molecular FormulaC20H23FN6O4
Molecular Weight430.44 g/mol
Exact Mass430.18
IUPAC Name1-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncnc(N3CCN(c4ccc(F)cc4)CC3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H23FN6O4/c21-15-1-3-16(4-2-15)24-9-11-26(12-10-24)19-17(27(30)31)18(22-13-23-19)25-7-5-14(6-8-25)20(28)29/h1-4,13-14H,5-12H2,(H,28,29)
InChIKeyBZXULBKDKJIFJT-UHFFFAOYSA-N
XLogP2.15
TPSA115.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 52.15
H-Bond Donors ≤ 51
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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Related Compounds

6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 2959623
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 22538453
4-(4-benzhydrylpiperazin-1-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23491654
5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine
CID 23490429
1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 23487046
1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22537397
1-[6-(4-bromo-2-fluorophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107691
1-tert-butyl-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]hydrazine
CID 22537549
6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-N-propylpyrimidin-4-amine
CID 23487425
1-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22531515
N-(1-adamantyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22525822
1-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19138681

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid (CID 22538510) is 1-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ncnc(N3CCN(c4ccc(F)cc4)CC3)c2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is BZXULBKDKJIFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O4/c21-15-1-3-16(4-2-15)24-9-11-26(12-10-24)19-17(27(30)31)18(22-13-23-19)25-7-5-14(6-8-25)20(28)29/h1-4,13-14H,5-12H2,(H,28,29).
What are the key properties of 1-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 430.44 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22538510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).