4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(2-methylphenyl)pyrimidine

C20H22F2N6O2S — CID 53006626

IUPAC4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(2-methylphenyl)pyrimidine
SMILESCc1ccccc1-c1cc(N2CCN(S(=O)(=O)c3cnn(C(F)F)c3C)CC2)ncn1
InChIInChI=1S/C20H22F2N6O2S/c1-14-5-3-4-6-16(14)17-11-19(24-13-23-17)26-7-9-27(10-8-26)31(29,30)18-12-25-28(15(18)2)20(21)22/h3-6,11-13,20H,7-10H2,1-2H3
InChIKeyYGEZMGOKKOTADI-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.86
Rot. Bonds5

About 4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(2-methylphenyl)pyrimidine

4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(2-methylphenyl)pyrimidine (PubChem CID 53006626) has the molecular formula C20H22F2N6O2S and a molecular weight of 448.50 g/mol. Its IUPAC name is 4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(2-methylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(2-methylphenyl)pyrimidine
PubChem CID53006626
Molecular FormulaC20H22F2N6O2S
Molecular Weight448.50 g/mol
Exact Mass448.15
IUPAC Name4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(2-methylphenyl)pyrimidine
SMILESCc1ccccc1-c1cc(N2CCN(S(=O)(=O)c3cnn(C(F)F)c3C)CC2)ncn1
InChIInChI=1S/C20H22F2N6O2S/c1-14-5-3-4-6-16(14)17-11-19(24-13-23-17)26-7-9-27(10-8-26)31(29,30)18-12-25-28(15(18)2)20(21)22/h3-6,11-13,20H,7-10H2,1-2H3
InChIKeyYGEZMGOKKOTADI-UHFFFAOYSA-N
XLogP2.86
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-benzylsulfonylpiperazin-1-yl)-6-(2-methylphenyl)pyrimidine
CID 53071533
6-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 53081561
3-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-1,2-benzothiazole
CID 46970754
4-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyrimidine
CID 90517124
4-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyrimidine
CID 90517059
4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(3-methylphenyl)pyrimidine
CID 53071451
(2-fluorophenyl)-[4-[6-(2-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50840875
4-methyl-3-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenol
CID 70368183
2-[4-(5-methyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]pyrimidine
CID 167978295
4-phenyl-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 56764827
1-[(2-chloro-6-fluorophenyl)methyl]-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine
CID 19614577
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56921727

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(2-methylphenyl)pyrimidine?
The IUPAC name of 4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(2-methylphenyl)pyrimidine (CID 53006626) is 4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(2-methylphenyl)pyrimidine.
What is the SMILES notation for 4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(2-methylphenyl)pyrimidine?
The canonical SMILES for 4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(2-methylphenyl)pyrimidine is Cc1ccccc1-c1cc(N2CCN(S(=O)(=O)c3cnn(C(F)F)c3C)CC2)ncn1.
What is the InChIKey of 4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(2-methylphenyl)pyrimidine?
The InChIKey is YGEZMGOKKOTADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O2S/c1-14-5-3-4-6-16(14)17-11-19(24-13-23-17)26-7-9-27(10-8-26)31(29,30)18-12-25-28(15(18)2)20(21)22/h3-6,11-13,20H,7-10H2,1-2H3.
What are the key properties of 4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(2-methylphenyl)pyrimidine?
4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(2-methylphenyl)pyrimidine has a molecular weight of 448.50 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]-6-(2-methylphenyl)pyrimidine is sourced from PubChem (CID 53006626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).