4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine

C24H25F2N7O2 — CID 22538453

IUPAC4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
SMILESO=[N+]([O-])c1c(N2CCN(c3ccc(F)cc3)CC2)ncnc1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H25F2N7O2/c25-18-5-7-19(8-6-18)29-9-13-31(14-10-29)23-22(33(34)35)24(28-17-27-23)32-15-11-30(12-16-32)21-4-2-1-3-20(21)26/h1-8,17H,9-16H2
InChIKeyMEWPQTTYWCHMSA-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.32
Rot. Bonds5

About 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine

4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine (PubChem CID 22538453) has the molecular formula C24H25F2N7O2 and a molecular weight of 481.51 g/mol. Its IUPAC name is 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine.

Molecular Properties

Compound Name4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
PubChem CID22538453
Molecular FormulaC24H25F2N7O2
Molecular Weight481.51 g/mol
Exact Mass481.20
IUPAC Name4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
SMILESO=[N+]([O-])c1c(N2CCN(c3ccc(F)cc3)CC2)ncnc1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H25F2N7O2/c25-18-5-7-19(8-6-18)29-9-13-31(14-10-29)23-22(33(34)35)24(28-17-27-23)32-15-11-30(12-16-32)21-4-2-1-3-20(21)26/h1-8,17H,9-16H2
InChIKeyMEWPQTTYWCHMSA-UHFFFAOYSA-N
XLogP3.32
TPSA81.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.32
H-Bond Donors ≤ 50
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

N-[(4-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22538456
4-(4-benzhydrylpiperazin-1-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23491654
4-(4-benzhydrylpiperazin-1-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23491653
5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine
CID 23490429
6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 2959623
8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 3758590
1-(2-fluorophenyl)-4-(4-nitrophenyl)piperazine
CID 3124723
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
1-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22538510
4-(4-chlorophenyl)sulfanyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23488613
N,N-dibenzyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23488416

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine?
The IUPAC name of 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine (CID 22538453) is 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine.
What is the SMILES notation for 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine?
The canonical SMILES for 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine is O=[N+]([O-])c1c(N2CCN(c3ccc(F)cc3)CC2)ncnc1N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine?
The InChIKey is MEWPQTTYWCHMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7O2/c25-18-5-7-19(8-6-18)29-9-13-31(14-10-29)23-22(33(34)35)24(28-17-27-23)32-15-11-30(12-16-32)21-4-2-1-3-20(21)26/h1-8,17H,9-16H2.
What are the key properties of 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine?
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine has a molecular weight of 481.51 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine is sourced from PubChem (CID 22538453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).