8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane

C21H25FN6O4 — CID 3758590

IUPAC8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESO=[N+]([O-])c1c(N2CCN(c3ccccc3F)CC2)ncnc1N1CCC2(CC1)OCCO2
InChIInChI=1S/C21H25FN6O4/c22-16-3-1-2-4-17(16)25-9-11-27(12-10-25)20-18(28(29)30)19(23-15-24-20)26-7-5-21(6-8-26)31-13-14-32-21/h1-4,15H,5-14H2
InChIKeyOCUOMNCKMLFVNN-UHFFFAOYSA-N
MW444.47 g/mol
LogP2.19
Rot. Bonds4

About 8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane

8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 3758590) has the molecular formula C21H25FN6O4 and a molecular weight of 444.47 g/mol. Its IUPAC name is 8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID3758590
Molecular FormulaC21H25FN6O4
Molecular Weight444.47 g/mol
Exact Mass444.19
IUPAC Name8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESO=[N+]([O-])c1c(N2CCN(c3ccccc3F)CC2)ncnc1N1CCC2(CC1)OCCO2
InChIInChI=1S/C21H25FN6O4/c22-16-3-1-2-4-17(16)25-9-11-27(12-10-25)20-18(28(29)30)19(23-15-24-20)26-7-5-21(6-8-26)31-13-14-32-21/h1-4,15H,5-14H2
InChIKeyOCUOMNCKMLFVNN-UHFFFAOYSA-N
XLogP2.19
TPSA97.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 22538453
8-(2-fluorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 20610156
4-(4-benzhydrylpiperazin-1-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23491653
6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 22531858
4-ethoxy-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 22537250
N,N-dibenzyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23488416
N-(1-adamantyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22525821
N-[4-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538119
N-[(4-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22538456
6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-3-ylpyrimidin-4-amine
CID 22528030
6-[4-(2-fluorophenyl)piperazin-1-yl]-N-hexadecyl-5-nitropyrimidin-4-amine
CID 23494553
5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine
CID 23490429

Frequently Asked Questions

What is the IUPAC name of 8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane (CID 3758590) is 8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane is O=[N+]([O-])c1c(N2CCN(c3ccccc3F)CC2)ncnc1N1CCC2(CC1)OCCO2.
What is the InChIKey of 8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is OCUOMNCKMLFVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O4/c22-16-3-1-2-4-17(16)25-9-11-27(12-10-25)20-18(28(29)30)19(23-15-24-20)26-7-5-21(6-8-26)31-13-14-32-21/h1-4,15H,5-14H2.
What are the key properties of 8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 444.47 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 3758590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).