4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine

C22H28N6O3S — CID 122345028

IUPAC4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cnc(C)c4C)nc(C)n3)CC2)cc1
InChIInChI=1S/C22H28N6O3S/c1-5-31-19-6-8-20(9-7-19)32(29,30)27-12-10-26(11-13-27)21-14-22(25-18(4)24-21)28-15-23-16(2)17(28)3/h6-9,14-15H,5,10-13H2,1-4H3
InChIKeyKDUIAURJHADMFN-UHFFFAOYSA-N
MW456.57 g/mol
LogP2.50
Rot. Bonds6

About 4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine

4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine (PubChem CID 122345028) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine.

Molecular Properties

Compound Name4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
PubChem CID122345028
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Name4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cnc(C)c4C)nc(C)n3)CC2)cc1
InChIInChI=1S/C22H28N6O3S/c1-5-31-19-6-8-20(9-7-19)32(29,30)27-12-10-26(11-13-27)21-14-22(25-18(4)24-21)28-15-23-16(2)17(28)3/h6-9,14-15H,5,10-13H2,1-4H3
InChIKeyKDUIAURJHADMFN-UHFFFAOYSA-N
XLogP2.50
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine
CID 122345029
4-(4,5-dimethylimidazol-1-yl)-2-methyl-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 122345039
4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 56921466
4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-propan-2-yloxypyrimidine
CID 42474139
4-(4,5-dimethylimidazol-1-yl)-6-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 122345227
4-[4-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-oxazole
CID 122345276
4-(4,5-dimethylimidazol-1-yl)-2-methyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
CID 70704064
4-(4,5-dimethylimidazol-1-yl)-6-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 122345269
4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 122345577
4-(4,5-dimethylimidazol-1-yl)-6-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 122345271
4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine
CID 122345266
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine
CID 27653118

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine?
The IUPAC name of 4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine (CID 122345028) is 4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine.
What is the SMILES notation for 4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine?
The canonical SMILES for 4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine is CCOc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cnc(C)c4C)nc(C)n3)CC2)cc1.
What is the InChIKey of 4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine?
The InChIKey is KDUIAURJHADMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-5-31-19-6-8-20(9-7-19)32(29,30)27-12-10-26(11-13-27)21-14-22(25-18(4)24-21)28-15-23-16(2)17(28)3/h6-9,14-15H,5,10-13H2,1-4H3.
What are the key properties of 4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine?
4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine has a molecular weight of 456.57 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine is sourced from PubChem (CID 122345028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).