4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine

C22H31N5O2S — CID 20896403

IUPAC4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCCC4)nc(C)n3)CC2)c(C)c1
InChIInChI=1S/C22H31N5O2S/c1-17-7-8-20(18(2)15-17)30(28,29)27-13-11-26(12-14-27)22-16-21(23-19(3)24-22)25-9-5-4-6-10-25/h7-8,15-16H,4-6,9-14H2,1-3H3
InChIKeyQSGDYRKKGNIWQR-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.90
Rot. Bonds4

About 4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine

4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine (PubChem CID 20896403) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is 4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine
PubChem CID20896403
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC Name4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCCC4)nc(C)n3)CC2)c(C)c1
InChIInChI=1S/C22H31N5O2S/c1-17-7-8-20(18(2)15-17)30(28,29)27-13-11-26(12-14-27)22-16-21(23-19(3)24-22)25-9-5-4-6-10-25/h7-8,15-16H,4-6,9-14H2,1-3H3
InChIKeyQSGDYRKKGNIWQR-UHFFFAOYSA-N
XLogP2.90
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 20896377
4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrol-1-ylpyrimidine
CID 122342293
6-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-2-methylpyrimidin-4-amine
CID 122351622
2-methyl-4-[4-(2-methyl-5-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyrimidine
CID 20896411
4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-methyl-2-propan-2-ylpyrimidine
CID 17455626
4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 20896378
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 50947923
3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine
CID 122334812
4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine
CID 53047743
4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122340632
1-[6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
CID 26843188
3-piperidin-1-yl-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 7287711

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine?
The IUPAC name of 4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine (CID 20896403) is 4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine.
What is the SMILES notation for 4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine?
The canonical SMILES for 4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine is Cc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCCC4)nc(C)n3)CC2)c(C)c1.
What is the InChIKey of 4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine?
The InChIKey is QSGDYRKKGNIWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-17-7-8-20(18(2)15-17)30(28,29)27-13-11-26(12-14-27)22-16-21(23-19(3)24-22)25-9-5-4-6-10-25/h7-8,15-16H,4-6,9-14H2,1-3H3.
What are the key properties of 4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine?
4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine has a molecular weight of 429.59 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine is sourced from PubChem (CID 20896403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).