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

C22H31N5O2S — CID 122339896

IUPAC4-methyl-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-piperidin-1-ylpyrimidine
SMILESCc1ccc(CS(=O)(=O)N2CCN(c3cc(C)nc(N4CCCCC4)n3)CC2)cc1
InChIInChI=1S/C22H31N5O2S/c1-18-6-8-20(9-7-18)17-30(28,29)27-14-12-25(13-15-27)21-16-19(2)23-22(24-21)26-10-4-3-5-11-26/h6-9,16H,3-5,10-15,17H2,1-2H3
InChIKeyWROIROJMRKBONV-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.74
Rot. Bonds5

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

4-methyl-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-piperidin-1-ylpyrimidine (PubChem CID 122339896) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is 4-methyl-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-piperidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-methyl-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-piperidin-1-ylpyrimidine
PubChem CID122339896
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC Name4-methyl-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-piperidin-1-ylpyrimidine
SMILESCc1ccc(CS(=O)(=O)N2CCN(c3cc(C)nc(N4CCCCC4)n3)CC2)cc1
InChIInChI=1S/C22H31N5O2S/c1-18-6-8-20(9-7-18)17-30(28,29)27-14-12-25(13-15-27)21-16-19(2)23-22(24-21)26-10-4-3-5-11-26/h6-9,16H,3-5,10-15,17H2,1-2H3
InChIKeyWROIROJMRKBONV-UHFFFAOYSA-N
XLogP2.74
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
CID 122339872
2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122333164
4-methyl-6-piperidin-1-yl-2-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyrimidine
CID 122333431
2-ethyl-4-methyl-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidine
CID 46969861
4-methyl-2-piperidin-1-yl-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine
CID 122339903
2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122333171
4-[6-methyl-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 122333660
2-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 122346504
4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
CID 122339868
4-[2-(4-ethylsulfonylpiperazin-1-yl)-6-methylpyrimidin-4-yl]morpholine
CID 27656202
4-[4-[4-[(3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-methylpyrimidin-2-yl]morpholine
CID 122340171
4-methyl-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-6-piperidin-1-ylpyrimidine
CID 53093497

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-piperidin-1-ylpyrimidine?
The IUPAC name of 4-methyl-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-piperidin-1-ylpyrimidine (CID 122339896) is 4-methyl-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-piperidin-1-ylpyrimidine.
What is the SMILES notation for 4-methyl-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-piperidin-1-ylpyrimidine?
The canonical SMILES for 4-methyl-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-piperidin-1-ylpyrimidine is Cc1ccc(CS(=O)(=O)N2CCN(c3cc(C)nc(N4CCCCC4)n3)CC2)cc1.
What is the InChIKey of 4-methyl-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-piperidin-1-ylpyrimidine?
The InChIKey is WROIROJMRKBONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-18-6-8-20(9-7-18)17-30(28,29)27-14-12-25(13-15-27)21-16-19(2)23-22(24-21)26-10-4-3-5-11-26/h6-9,16H,3-5,10-15,17H2,1-2H3.
What are the key properties of 4-methyl-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-piperidin-1-ylpyrimidine?
4-methyl-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-piperidin-1-ylpyrimidine has a molecular weight of 429.59 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-piperidin-1-ylpyrimidine is sourced from PubChem (CID 122339896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).