4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine

C24H27FN4O3S — CID 121107473

IUPAC4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
SMILESCCCCOc1ccc(S(=O)(=O)N2CCN(c3cc(-c4ccc(F)cc4)ncn3)CC2)cc1
InChIInChI=1S/C24H27FN4O3S/c1-2-3-16-32-21-8-10-22(11-9-21)33(30,31)29-14-12-28(13-15-29)24-17-23(26-18-27-24)19-4-6-20(25)7-5-19/h4-11,17-18H,2-3,12-16H2,1H3
InChIKeyKYHDFSHBHIFRLI-UHFFFAOYSA-N
MW470.57 g/mol
LogP3.97
Rot. Bonds8

About 4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine

4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine (PubChem CID 121107473) has the molecular formula C24H27FN4O3S and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
PubChem CID121107473
Molecular FormulaC24H27FN4O3S
Molecular Weight470.57 g/mol
Exact Mass470.18
IUPAC Name4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
SMILESCCCCOc1ccc(S(=O)(=O)N2CCN(c3cc(-c4ccc(F)cc4)ncn3)CC2)cc1
InChIInChI=1S/C24H27FN4O3S/c1-2-3-16-32-21-8-10-22(11-9-21)33(30,31)29-14-12-28(13-15-29)24-17-23(26-18-27-24)19-4-6-20(25)7-5-19/h4-11,17-18H,2-3,12-16H2,1H3
InChIKeyKYHDFSHBHIFRLI-UHFFFAOYSA-N
XLogP3.97
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethylsulfonylpiperazin-1-yl)-6-(4-fluorophenyl)pyrimidine
CID 53006604
4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine
CID 121107425
4-(4-methoxyphenyl)-6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 90517128
4-(4-fluorophenyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121107487
4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine
CID 121107411
4-(4-fluorophenyl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121107461
4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
CID 53071560
4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine
CID 90517144
4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine
CID 121107412
4-(4-ethoxyphenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 121107413
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
CID 53006608
4-(3-methoxyphenyl)-6-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 53071564

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine?
The IUPAC name of 4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine (CID 121107473) is 4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine.
What is the SMILES notation for 4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine?
The canonical SMILES for 4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine is CCCCOc1ccc(S(=O)(=O)N2CCN(c3cc(-c4ccc(F)cc4)ncn3)CC2)cc1.
What is the InChIKey of 4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine?
The InChIKey is KYHDFSHBHIFRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3S/c1-2-3-16-32-21-8-10-22(11-9-21)33(30,31)29-14-12-28(13-15-29)24-17-23(26-18-27-24)19-4-6-20(25)7-5-19/h4-11,17-18H,2-3,12-16H2,1H3.
What are the key properties of 4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine?
4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine has a molecular weight of 470.57 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine is sourced from PubChem (CID 121107473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).