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

C22H32N6O3S — CID 122343397

IUPAC4-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)cc1C
InChIInChI=1S/C22H32N6O3S/c1-17-14-20(18(2)13-19(17)31-4)32(29,30)28-11-9-27(10-12-28)22-15-21(23-16-24-22)26-7-5-25(3)6-8-26/h13-16H,5-12H2,1-4H3
InChIKeyQQJDSIPEJSRKRV-UHFFFAOYSA-N
MW460.60 g/mol
LogP1.36
Rot. Bonds5

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

4-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine (PubChem CID 122343397) has the molecular formula C22H32N6O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is 4-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
PubChem CID122343397
Molecular FormulaC22H32N6O3S
Molecular Weight460.60 g/mol
Exact Mass460.23
IUPAC Name4-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)cc1C
InChIInChI=1S/C22H32N6O3S/c1-17-14-20(18(2)13-19(17)31-4)32(29,30)28-11-9-27(10-12-28)22-15-21(23-16-24-22)26-7-5-25(3)6-8-26/h13-16H,5-12H2,1-4H3
InChIKeyQQJDSIPEJSRKRV-UHFFFAOYSA-N
XLogP1.36
TPSA82.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine
CID 108781297
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56921727
4-imidazol-1-yl-6-[4-(5-methoxy-2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 56700187
1-(2,5-dimethoxy-4-methylphenyl)sulfonyl-4-methylpiperazine
CID 6458543
4-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 122343590
6-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-pyridin-2-ylpyrimidin-4-amine
CID 122349013
4-(3,5-dimethylpyrazol-1-yl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121072487
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 801464
3-cyclopropyl-6-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 119105960
4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56921805
4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56921546
2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-1,3,4-oxadiazole
CID 110419120

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine?
The IUPAC name of 4-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine (CID 122343397) is 4-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 4-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 4-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine is COc1cc(C)c(S(=O)(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)cc1C.
What is the InChIKey of 4-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine?
The InChIKey is QQJDSIPEJSRKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3S/c1-17-14-20(18(2)13-19(17)31-4)32(29,30)28-11-9-27(10-12-28)22-15-21(23-16-24-22)26-7-5-25(3)6-8-26/h13-16H,5-12H2,1-4H3.
What are the key properties of 4-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine?
4-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine has a molecular weight of 460.60 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 122343397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).