4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine

C21H28FN5O2S — CID 122339872

IUPAC4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
SMILESCc1cc(N2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)nc(N2CCCCC2)n1
InChIInChI=1S/C21H28FN5O2S/c1-17-15-20(24-21(23-17)26-9-3-2-4-10-26)25-11-13-27(14-12-25)30(28,29)16-18-5-7-19(22)8-6-18/h5-8,15H,2-4,9-14,16H2,1H3
InChIKeyADZTXZNCPVFSHH-UHFFFAOYSA-N
MW433.55 g/mol
LogP2.57
Rot. Bonds5

About 4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine

4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine (PubChem CID 122339872) has the molecular formula C21H28FN5O2S and a molecular weight of 433.55 g/mol. Its IUPAC name is 4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
PubChem CID122339872
Molecular FormulaC21H28FN5O2S
Molecular Weight433.55 g/mol
Exact Mass433.19
IUPAC Name4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
SMILESCc1cc(N2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)nc(N2CCCCC2)n1
InChIInChI=1S/C21H28FN5O2S/c1-17-15-20(24-21(23-17)26-9-3-2-4-10-26)25-11-13-27(14-12-25)30(28,29)16-18-5-7-19(22)8-6-18/h5-8,15H,2-4,9-14,16H2,1H3
InChIKeyADZTXZNCPVFSHH-UHFFFAOYSA-N
XLogP2.57
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122333164
4-methyl-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 122339896
4-methyl-6-piperidin-1-yl-2-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyrimidine
CID 122333431
2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122333171
1-[6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335071
3-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-piperidin-1-ylpyridazine
CID 122334779
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 146074504
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]azepane
CID 112922347
4-methyl-2-piperidin-1-yl-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine
CID 122339903
4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 50945548
4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
CID 122339868
1-(4-fluorophenyl)-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]methanesulfonamide
CID 122352951

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine?
The IUPAC name of 4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine (CID 122339872) is 4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine.
What is the SMILES notation for 4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine?
The canonical SMILES for 4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine is Cc1cc(N2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)nc(N2CCCCC2)n1.
What is the InChIKey of 4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine?
The InChIKey is ADZTXZNCPVFSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2S/c1-17-15-20(24-21(23-17)26-9-3-2-4-10-26)25-11-13-27(14-12-25)30(28,29)16-18-5-7-19(22)8-6-18/h5-8,15H,2-4,9-14,16H2,1H3.
What are the key properties of 4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine?
4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine has a molecular weight of 433.55 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine is sourced from PubChem (CID 122339872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).