4-[4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine

C21H26N6O3S — CID 30868047

IUPAC4-[4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cccn4)nc(C)n3)CC2)c(C)c1C
InChIInChI=1S/C21H26N6O3S/c1-15-16(2)19(7-6-18(15)30-4)31(28,29)26-12-10-25(11-13-26)20-14-21(24-17(3)23-20)27-9-5-8-22-27/h5-9,14H,10-13H2,1-4H3
InChIKeyFIDGDVDLWHULJZ-UHFFFAOYSA-N
MW442.55 g/mol
LogP2.11
Rot. Bonds5

About 4-[4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine

4-[4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine (PubChem CID 30868047) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is 4-[4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine.

Molecular Properties

Compound Name4-[4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
PubChem CID30868047
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Name4-[4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cccn4)nc(C)n3)CC2)c(C)c1C
InChIInChI=1S/C21H26N6O3S/c1-15-16(2)19(7-6-18(15)30-4)31(28,29)26-12-10-25(11-13-26)20-14-21(24-17(3)23-20)27-9-5-8-22-27/h5-9,14H,10-13H2,1-4H3
InChIKeyFIDGDVDLWHULJZ-UHFFFAOYSA-N
XLogP2.11
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
CID 122337856
4-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
CID 50944762
4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
CID 121072422
2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-6-pyrazol-1-ylpyrimidine
CID 121072523
N-[3-methyl-4-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 122337887
4-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 122337914
2-[4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine
CID 50945939
3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyridazine
CID 122339150
2-methyl-4-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-6-pyrazol-1-ylpyrimidine
CID 122337886
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
CID 122337885
4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
CID 154581270
2-methyl-4-[4-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine
CID 122337910

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine?
The IUPAC name of 4-[4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine (CID 30868047) is 4-[4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine.
What is the SMILES notation for 4-[4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine?
The canonical SMILES for 4-[4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine is COc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cccn4)nc(C)n3)CC2)c(C)c1C.
What is the InChIKey of 4-[4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine?
The InChIKey is FIDGDVDLWHULJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-15-16(2)19(7-6-18(15)30-4)31(28,29)26-12-10-25(11-13-26)20-14-21(24-17(3)23-20)27-9-5-8-22-27/h5-9,14H,10-13H2,1-4H3.
What are the key properties of 4-[4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine?
4-[4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine has a molecular weight of 442.55 g/mol, XLogP of 2.11, 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-2,3-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine is sourced from PubChem (CID 30868047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).