4-(4,5-dimethylimidazol-1-yl)-6-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-methylpyrimidine

C21H30N8O2S — CID 122345269

IUPAC4-(4,5-dimethylimidazol-1-yl)-6-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
SMILESCCn1nc(C)c(S(=O)(=O)N2CCN(c3cc(-n4cnc(C)c4C)nc(C)n3)CC2)c1C
InChIInChI=1S/C21H30N8O2S/c1-7-29-17(5)21(15(3)25-29)32(30,31)27-10-8-26(9-11-27)19-12-20(24-18(6)23-19)28-13-22-14(2)16(28)4/h12-13H,7-11H2,1-6H3
InChIKeyBBTPUNCMZPNUQM-UHFFFAOYSA-N
MW458.59 g/mol
LogP1.93
Rot. Bonds5

About 4-(4,5-dimethylimidazol-1-yl)-6-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-methylpyrimidine

4-(4,5-dimethylimidazol-1-yl)-6-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-methylpyrimidine (PubChem CID 122345269) has the molecular formula C21H30N8O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 4-(4,5-dimethylimidazol-1-yl)-6-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-methylpyrimidine.

Molecular Properties

Compound Name4-(4,5-dimethylimidazol-1-yl)-6-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
PubChem CID122345269
Molecular FormulaC21H30N8O2S
Molecular Weight458.59 g/mol
Exact Mass458.22
IUPAC Name4-(4,5-dimethylimidazol-1-yl)-6-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
SMILESCCn1nc(C)c(S(=O)(=O)N2CCN(c3cc(-n4cnc(C)c4C)nc(C)n3)CC2)c1C
InChIInChI=1S/C21H30N8O2S/c1-7-29-17(5)21(15(3)25-29)32(30,31)27-10-8-26(9-11-27)19-12-20(24-18(6)23-19)28-13-22-14(2)16(28)4/h12-13H,7-11H2,1-6H3
InChIKeyBBTPUNCMZPNUQM-UHFFFAOYSA-N
XLogP1.93
TPSA102.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-(4,5-dimethylimidazol-1-yl)-2-methyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
CID 70704064
4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 122345028
4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine
CID 122345029
4-(4,5-dimethylimidazol-1-yl)-6-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 122345227
4-(4,5-dimethylimidazol-1-yl)-6-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 122345271
4-(4,5-dimethylimidazol-1-yl)-2-methyl-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 122345039
4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine
CID 122345247
8-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylquinoline
CID 122345055
2-methyl-4-piperidin-1-yl-6-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]pyrimidine
CID 122340757
4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine
CID 122345266
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-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 122345265

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethylimidazol-1-yl)-6-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-methylpyrimidine?
The IUPAC name of 4-(4,5-dimethylimidazol-1-yl)-6-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-methylpyrimidine (CID 122345269) is 4-(4,5-dimethylimidazol-1-yl)-6-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-methylpyrimidine.
What is the SMILES notation for 4-(4,5-dimethylimidazol-1-yl)-6-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-methylpyrimidine?
The canonical SMILES for 4-(4,5-dimethylimidazol-1-yl)-6-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-methylpyrimidine is CCn1nc(C)c(S(=O)(=O)N2CCN(c3cc(-n4cnc(C)c4C)nc(C)n3)CC2)c1C.
What is the InChIKey of 4-(4,5-dimethylimidazol-1-yl)-6-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-methylpyrimidine?
The InChIKey is BBTPUNCMZPNUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8O2S/c1-7-29-17(5)21(15(3)25-29)32(30,31)27-10-8-26(9-11-27)19-12-20(24-18(6)23-19)28-13-22-14(2)16(28)4/h12-13H,7-11H2,1-6H3.
What are the key properties of 4-(4,5-dimethylimidazol-1-yl)-6-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-methylpyrimidine?
4-(4,5-dimethylimidazol-1-yl)-6-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-methylpyrimidine has a molecular weight of 458.59 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethylimidazol-1-yl)-6-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-methylpyrimidine is sourced from PubChem (CID 122345269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).