4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine

C21H30N6O2S — CID 56921727

IUPAC4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)c1
InChIInChI=1S/C21H30N6O2S/c1-17-4-5-18(2)19(14-17)30(28,29)27-12-10-26(11-13-27)21-15-20(22-16-23-21)25-8-6-24(3)7-9-25/h4-5,14-16H,6-13H2,1-3H3
InChIKeyDOLSBNBVLABBSQ-UHFFFAOYSA-N
MW430.58 g/mol
LogP1.36
Rot. Bonds4

About 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine

4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine (PubChem CID 56921727) has the molecular formula C21H30N6O2S and a molecular weight of 430.58 g/mol. Its IUPAC name is 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
PubChem CID56921727
Molecular FormulaC21H30N6O2S
Molecular Weight430.58 g/mol
Exact Mass430.22
IUPAC Name4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)c1
InChIInChI=1S/C21H30N6O2S/c1-17-4-5-18(2)19(14-17)30(28,29)27-12-10-26(11-13-27)21-15-20(22-16-23-21)25-8-6-24(3)7-9-25/h4-5,14-16H,6-13H2,1-3H3
InChIKeyDOLSBNBVLABBSQ-UHFFFAOYSA-N
XLogP1.36
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 122343590
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidine
CID 121072481
4-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 122343397
4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56921546
4-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 122343646
4-methyl-3-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenol
CID 70368183
4-(4-methylpiperazin-1-yl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
CID 56922206
4-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine
CID 122341906
4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 122343615
3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyridazine
CID 122341489
1-(2,5-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 9111459
4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56921805

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine?
The IUPAC name of 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine (CID 56921727) is 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine is Cc1ccc(C)c(S(=O)(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)c1.
What is the InChIKey of 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine?
The InChIKey is DOLSBNBVLABBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2S/c1-17-4-5-18(2)19(14-17)30(28,29)27-12-10-26(11-13-27)21-15-20(22-16-23-21)25-8-6-24(3)7-9-25/h4-5,14-16H,6-13H2,1-3H3.
What are the key properties of 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine?
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine has a molecular weight of 430.58 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 56921727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).