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

C24H32N6O3S — CID 122345029

IUPAC4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine
SMILESCCCCOc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cnc(C)c4C)nc(C)n3)CC2)cc1
InChIInChI=1S/C24H32N6O3S/c1-5-6-15-33-21-7-9-22(10-8-21)34(31,32)29-13-11-28(12-14-29)23-16-24(27-20(4)26-23)30-17-25-18(2)19(30)3/h7-10,16-17H,5-6,11-15H2,1-4H3
InChIKeyJRFCMCQBYGMOBX-UHFFFAOYSA-N
MW484.63 g/mol
LogP3.28
Rot. Bonds8

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

4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine (PubChem CID 122345029) has the molecular formula C24H32N6O3S and a molecular weight of 484.63 g/mol. Its IUPAC name is 4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine.

Molecular Properties

Compound Name4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine
PubChem CID122345029
Molecular FormulaC24H32N6O3S
Molecular Weight484.63 g/mol
Exact Mass484.23
IUPAC Name4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine
SMILESCCCCOc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cnc(C)c4C)nc(C)n3)CC2)cc1
InChIInChI=1S/C24H32N6O3S/c1-5-6-15-33-21-7-9-22(10-8-21)34(31,32)29-13-11-28(12-14-29)23-16-24(27-20(4)26-23)30-17-25-18(2)19(30)3/h7-10,16-17H,5-6,11-15H2,1-4H3
InChIKeyJRFCMCQBYGMOBX-UHFFFAOYSA-N
XLogP3.28
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 122345028
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-(4,5-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-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-propoxypyrimidine
CID 42474017
4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-propan-2-yloxypyrimidine
CID 42474139
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
8-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylquinoline
CID 122345055

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine?
The IUPAC name of 4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine (CID 122345029) is 4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine.
What is the SMILES notation for 4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine?
The canonical SMILES for 4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine is CCCCOc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cnc(C)c4C)nc(C)n3)CC2)cc1.
What is the InChIKey of 4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine?
The InChIKey is JRFCMCQBYGMOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3S/c1-5-6-15-33-21-7-9-22(10-8-21)34(31,32)29-13-11-28(12-14-29)23-16-24(27-20(4)26-23)30-17-25-18(2)19(30)3/h7-10,16-17H,5-6,11-15H2,1-4H3.
What are the key properties of 4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine?
4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine has a molecular weight of 484.63 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine is sourced from PubChem (CID 122345029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).