4-(4-fluorophenyl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine

C21H21FN4O2S — CID 121107461

IUPAC4-(4-fluorophenyl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1cccc(S(=O)(=O)N2CCN(c3cc(-c4ccc(F)cc4)ncn3)CC2)c1
InChIInChI=1S/C21H21FN4O2S/c1-16-3-2-4-19(13-16)29(27,28)26-11-9-25(10-12-26)21-14-20(23-15-24-21)17-5-7-18(22)8-6-17/h2-8,13-15H,9-12H2,1H3
InChIKeyWCLKDBSKMGDXLN-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.10
Rot. Bonds4

About 4-(4-fluorophenyl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine

4-(4-fluorophenyl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 121107461) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
PubChem CID121107461
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name4-(4-fluorophenyl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1cccc(S(=O)(=O)N2CCN(c3cc(-c4ccc(F)cc4)ncn3)CC2)c1
InChIInChI=1S/C21H21FN4O2S/c1-16-3-2-4-19(13-16)29(27,28)26-11-9-25(10-12-26)21-14-20(23-15-24-21)17-5-7-18(22)8-6-17/h2-8,13-15H,9-12H2,1H3
InChIKeyWCLKDBSKMGDXLN-UHFFFAOYSA-N
XLogP3.10
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 121107500
4-(4-ethylsulfonylpiperazin-1-yl)-6-(4-fluorophenyl)pyrimidine
CID 53006604
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
4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
CID 121107473
4-(4-methoxyphenyl)-6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 90517128
[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 121107167
4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(3-methylphenyl)pyrimidine
CID 53071451
4-(4,5-dimethylimidazol-1-yl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 56921858
4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
CID 121107498
4-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine
CID 56920545
4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine
CID 121107412

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 4-(4-fluorophenyl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine (CID 121107461) is 4-(4-fluorophenyl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-(4-fluorophenyl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 4-(4-fluorophenyl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine is Cc1cccc(S(=O)(=O)N2CCN(c3cc(-c4ccc(F)cc4)ncn3)CC2)c1.
What is the InChIKey of 4-(4-fluorophenyl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is WCLKDBSKMGDXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-16-3-2-4-19(13-16)29(27,28)26-11-9-25(10-12-26)21-14-20(23-15-24-21)17-5-7-18(22)8-6-17/h2-8,13-15H,9-12H2,1H3.
What are the key properties of 4-(4-fluorophenyl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
4-(4-fluorophenyl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 412.49 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 121107461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).