4-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine

C20H27ClN6O2S — CID 122343590

IUPAC4-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
SMILESCc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2cc(N3CCN(C)CC3)ncn2)CC1
InChIInChI=1S/C20H27ClN6O2S/c1-16-3-4-17(21)13-18(16)30(28,29)27-11-9-26(10-12-27)20-14-19(22-15-23-20)25-7-5-24(2)6-8-25/h3-4,13-15H,5-12H2,1-2H3
InChIKeyZKLKYXXOIRQROM-UHFFFAOYSA-N
MW451.00 g/mol
LogP1.70
Rot. Bonds4

About 4-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine

4-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine (PubChem CID 122343590) has the molecular formula C20H27ClN6O2S and a molecular weight of 451.00 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
PubChem CID122343590
Molecular FormulaC20H27ClN6O2S
Molecular Weight451.00 g/mol
Exact Mass450.16
IUPAC Name4-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
SMILESCc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2cc(N3CCN(C)CC3)ncn2)CC1
InChIInChI=1S/C20H27ClN6O2S/c1-16-3-4-17(21)13-18(16)30(28,29)27-11-9-26(10-12-27)20-14-19(22-15-23-20)25-7-5-24(2)6-8-25/h3-4,13-15H,5-12H2,1-2H3
InChIKeyZKLKYXXOIRQROM-UHFFFAOYSA-N
XLogP1.70
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.00
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56921727
4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56921546
3-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine
CID 121052944
3-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 122334482
4-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 122343397
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
6-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-N,N,2-trimethylpyrimidin-4-amine
CID 122340397
4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine
CID 122342145
4-(4-methylpiperazin-1-yl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
CID 56922206
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidine
CID 121072481
4-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
CID 122351198

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine?
The IUPAC name of 4-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine (CID 122343590) is 4-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 4-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 4-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine is Cc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2cc(N3CCN(C)CC3)ncn2)CC1.
What is the InChIKey of 4-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine?
The InChIKey is ZKLKYXXOIRQROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6O2S/c1-16-3-4-17(21)13-18(16)30(28,29)27-11-9-26(10-12-27)20-14-19(22-15-23-20)25-7-5-24(2)6-8-25/h3-4,13-15H,5-12H2,1-2H3.
What are the key properties of 4-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine?
4-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine has a molecular weight of 451.00 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 122343590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).