4-(4-fluorophenyl)-6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine

C21H20FN5O4S — CID 121107488

IUPAC4-(4-fluorophenyl)-6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2cc(-c3ccc(F)cc3)ncn2)CC1
InChIInChI=1S/C21H20FN5O4S/c1-15-2-7-18(27(28)29)12-20(15)32(30,31)26-10-8-25(9-11-26)21-13-19(23-14-24-21)16-3-5-17(22)6-4-16/h2-7,12-14H,8-11H2,1H3
InChIKeyPLJHUEPATKHTGM-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.01
Rot. Bonds5

About 4-(4-fluorophenyl)-6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine

4-(4-fluorophenyl)-6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 121107488) has the molecular formula C21H20FN5O4S and a molecular weight of 457.49 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
PubChem CID121107488
Molecular FormulaC21H20FN5O4S
Molecular Weight457.49 g/mol
Exact Mass457.12
IUPAC Name4-(4-fluorophenyl)-6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2cc(-c3ccc(F)cc3)ncn2)CC1
InChIInChI=1S/C21H20FN5O4S/c1-15-2-7-18(27(28)29)12-20(15)32(30,31)26-10-8-25(9-11-26)21-13-19(23-14-24-21)16-3-5-17(22)6-4-16/h2-7,12-14H,8-11H2,1H3
InChIKeyPLJHUEPATKHTGM-UHFFFAOYSA-N
XLogP3.01
TPSA109.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-fluorophenyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121107487
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
CID 53006608
1-(2-methyl-5-nitrophenyl)sulfonyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
CID 133352179
4-(4-ethylsulfonylpiperazin-1-yl)-6-(4-fluorophenyl)pyrimidine
CID 53006604
4-(4-fluorophenyl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121107461
1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 2941993
2-(4-fluorophenyl)-5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 27178275
4-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyrimidine
CID 90517059
1-(2,5-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 5034124
1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 46556421
4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
CID 121107473
6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)pyridazin-3-amine
CID 26843165

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 4-(4-fluorophenyl)-6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine (CID 121107488) is 4-(4-fluorophenyl)-6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-(4-fluorophenyl)-6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 4-(4-fluorophenyl)-6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2cc(-c3ccc(F)cc3)ncn2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is PLJHUEPATKHTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O4S/c1-15-2-7-18(27(28)29)12-20(15)32(30,31)26-10-8-25(9-11-26)21-13-19(23-14-24-21)16-3-5-17(22)6-4-16/h2-7,12-14H,8-11H2,1H3.
What are the key properties of 4-(4-fluorophenyl)-6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
4-(4-fluorophenyl)-6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 457.49 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 121107488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).