5-[(4-chloro-2-fluorophenyl)-(4-cyclohexylsulfonylpiperazin-1-yl)methyl]pyrimidine

C21H26ClFN4O2S — CID 56658914

IUPAC5-[(4-chloro-2-fluorophenyl)-(4-cyclohexylsulfonylpiperazin-1-yl)methyl]pyrimidine
SMILESO=S(=O)(C1CCCCC1)N1CCN(C(c2cncnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C21H26ClFN4O2S/c22-17-6-7-19(20(23)12-17)21(16-13-24-15-25-14-16)26-8-10-27(11-9-26)30(28,29)18-4-2-1-3-5-18/h6-7,12-15,18,21H,1-5,8-11H2
InChIKeyVSUOBGNKYYBPFX-UHFFFAOYSA-N
MW452.98 g/mol
LogP3.64
Rot. Bonds5

About 5-[(4-chloro-2-fluorophenyl)-(4-cyclohexylsulfonylpiperazin-1-yl)methyl]pyrimidine

5-[(4-chloro-2-fluorophenyl)-(4-cyclohexylsulfonylpiperazin-1-yl)methyl]pyrimidine (PubChem CID 56658914) has the molecular formula C21H26ClFN4O2S and a molecular weight of 452.98 g/mol. Its IUPAC name is 5-[(4-chloro-2-fluorophenyl)-(4-cyclohexylsulfonylpiperazin-1-yl)methyl]pyrimidine.

Molecular Properties

Compound Name5-[(4-chloro-2-fluorophenyl)-(4-cyclohexylsulfonylpiperazin-1-yl)methyl]pyrimidine
PubChem CID56658914
Molecular FormulaC21H26ClFN4O2S
Molecular Weight452.98 g/mol
Exact Mass452.14
IUPAC Name5-[(4-chloro-2-fluorophenyl)-(4-cyclohexylsulfonylpiperazin-1-yl)methyl]pyrimidine
SMILESO=S(=O)(C1CCCCC1)N1CCN(C(c2cncnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C21H26ClFN4O2S/c22-17-6-7-19(20(23)12-17)21(16-13-24-15-25-14-16)26-8-10-27(11-9-26)30(28,29)18-4-2-1-3-5-18/h6-7,12-15,18,21H,1-5,8-11H2
InChIKeyVSUOBGNKYYBPFX-UHFFFAOYSA-N
XLogP3.64
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.98
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[(4-chloro-2-fluorophenyl)-(4-cyclohexylsulfonylpiperazin-1-yl)methyl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-fluorophenyl)-(4-cyclohexylsulfonylpiperazin-1-yl)methyl]pyrimidine?
The IUPAC name of 5-[(4-chloro-2-fluorophenyl)-(4-cyclohexylsulfonylpiperazin-1-yl)methyl]pyrimidine (CID 56658914) is 5-[(4-chloro-2-fluorophenyl)-(4-cyclohexylsulfonylpiperazin-1-yl)methyl]pyrimidine.
What is the SMILES notation for 5-[(4-chloro-2-fluorophenyl)-(4-cyclohexylsulfonylpiperazin-1-yl)methyl]pyrimidine?
The canonical SMILES for 5-[(4-chloro-2-fluorophenyl)-(4-cyclohexylsulfonylpiperazin-1-yl)methyl]pyrimidine is O=S(=O)(C1CCCCC1)N1CCN(C(c2cncnc2)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of 5-[(4-chloro-2-fluorophenyl)-(4-cyclohexylsulfonylpiperazin-1-yl)methyl]pyrimidine?
The InChIKey is VSUOBGNKYYBPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O2S/c22-17-6-7-19(20(23)12-17)21(16-13-24-15-25-14-16)26-8-10-27(11-9-26)30(28,29)18-4-2-1-3-5-18/h6-7,12-15,18,21H,1-5,8-11H2.
What are the key properties of 5-[(4-chloro-2-fluorophenyl)-(4-cyclohexylsulfonylpiperazin-1-yl)methyl]pyrimidine?
5-[(4-chloro-2-fluorophenyl)-(4-cyclohexylsulfonylpiperazin-1-yl)methyl]pyrimidine has a molecular weight of 452.98 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2-fluorophenyl)-(4-cyclohexylsulfonylpiperazin-1-yl)methyl]pyrimidine is sourced from PubChem (CID 56658914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).