2-methyl-4-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-6-pyrazol-1-ylpyrimidine

C20H24N6O2S — CID 122337886

IUPAC2-methyl-4-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-6-pyrazol-1-ylpyrimidine
SMILESCc1ccc(CS(=O)(=O)N2CCN(c3cc(-n4cccn4)nc(C)n3)CC2)cc1
InChIInChI=1S/C20H24N6O2S/c1-16-4-6-18(7-5-16)15-29(27,28)25-12-10-24(11-13-25)19-14-20(23-17(2)22-19)26-9-3-8-21-26/h3-9,14H,10-13,15H2,1-2H3
InChIKeyYBVFKTWALVSECW-UHFFFAOYSA-N
MW412.52 g/mol
LogP1.93
Rot. Bonds5

About 2-methyl-4-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-6-pyrazol-1-ylpyrimidine

2-methyl-4-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-6-pyrazol-1-ylpyrimidine (PubChem CID 122337886) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-methyl-4-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-6-pyrazol-1-ylpyrimidine.

Molecular Properties

Compound Name2-methyl-4-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-6-pyrazol-1-ylpyrimidine
PubChem CID122337886
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Name2-methyl-4-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-6-pyrazol-1-ylpyrimidine
SMILESCc1ccc(CS(=O)(=O)N2CCN(c3cc(-n4cccn4)nc(C)n3)CC2)cc1
InChIInChI=1S/C20H24N6O2S/c1-16-4-6-18(7-5-16)15-29(27,28)25-12-10-24(11-13-25)19-14-20(23-17(2)22-19)26-9-3-8-21-26/h3-9,14H,10-13,15H2,1-2H3
InChIKeyYBVFKTWALVSECW-UHFFFAOYSA-N
XLogP1.93
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-6-pyrazol-1-ylpyrimidine
CID 121072523
4-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
CID 50944762
N-ethyl-6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methylpyrimidin-4-amine
CID 122351832
2-ethyl-4-methyl-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidine
CID 46969861
6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methyl-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine
CID 122350473
4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
CID 122337856
4-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 122337914
4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
CID 121072422
2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyrimidine
CID 122341200
4-methyl-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 122339896
2-methyl-4-pyrazol-1-yl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine
CID 154830051
4-[4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
CID 30868047

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-6-pyrazol-1-ylpyrimidine?
The IUPAC name of 2-methyl-4-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-6-pyrazol-1-ylpyrimidine (CID 122337886) is 2-methyl-4-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-6-pyrazol-1-ylpyrimidine.
What is the SMILES notation for 2-methyl-4-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-6-pyrazol-1-ylpyrimidine?
The canonical SMILES for 2-methyl-4-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-6-pyrazol-1-ylpyrimidine is Cc1ccc(CS(=O)(=O)N2CCN(c3cc(-n4cccn4)nc(C)n3)CC2)cc1.
What is the InChIKey of 2-methyl-4-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-6-pyrazol-1-ylpyrimidine?
The InChIKey is YBVFKTWALVSECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-16-4-6-18(7-5-16)15-29(27,28)25-12-10-24(11-13-25)19-14-20(23-17(2)22-19)26-9-3-8-21-26/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of 2-methyl-4-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-6-pyrazol-1-ylpyrimidine?
2-methyl-4-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-6-pyrazol-1-ylpyrimidine has a molecular weight of 412.52 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-6-pyrazol-1-ylpyrimidine is sourced from PubChem (CID 122337886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).