4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine

C21H24F2N6O2S — CID 122345247

IUPAC4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine
SMILESCc1nc(N2CCN(S(=O)(=O)Cc3cc(F)cc(F)c3)CC2)cc(-n2cnc(C)c2C)n1
InChIInChI=1S/C21H24F2N6O2S/c1-14-15(2)29(13-24-14)21-11-20(25-16(3)26-21)27-4-6-28(7-5-27)32(30,31)12-17-8-18(22)10-19(23)9-17/h8-11,13H,4-7,12H2,1-3H3
InChIKeyBALGFGBTAVKYSP-UHFFFAOYSA-N
MW462.53 g/mol
LogP2.52
Rot. Bonds5

About 4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine

4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine (PubChem CID 122345247) has the molecular formula C21H24F2N6O2S and a molecular weight of 462.53 g/mol. Its IUPAC name is 4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine.

Molecular Properties

Compound Name4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine
PubChem CID122345247
Molecular FormulaC21H24F2N6O2S
Molecular Weight462.53 g/mol
Exact Mass462.16
IUPAC Name4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine
SMILESCc1nc(N2CCN(S(=O)(=O)Cc3cc(F)cc(F)c3)CC2)cc(-n2cnc(C)c2C)n1
InChIInChI=1S/C21H24F2N6O2S/c1-14-15(2)29(13-24-14)21-11-20(25-16(3)26-21)27-4-6-28(7-5-27)32(30,31)12-17-8-18(22)10-19(23)9-17/h8-11,13H,4-7,12H2,1-3H3
InChIKeyBALGFGBTAVKYSP-UHFFFAOYSA-N
XLogP2.52
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122340585
4-(4,5-dimethylimidazol-1-yl)-2-methyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
CID 70704064
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-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 122345269
4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 122345028
1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 70703069
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)-6-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 122345227
4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine
CID 122345029
6-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]-N,N,2-trimethylpyrimidin-4-amine
CID 122340404
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-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine?
The IUPAC name of 4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine (CID 122345247) is 4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine.
What is the SMILES notation for 4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine?
The canonical SMILES for 4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine is Cc1nc(N2CCN(S(=O)(=O)Cc3cc(F)cc(F)c3)CC2)cc(-n2cnc(C)c2C)n1.
What is the InChIKey of 4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine?
The InChIKey is BALGFGBTAVKYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O2S/c1-14-15(2)29(13-24-14)21-11-20(25-16(3)26-21)27-4-6-28(7-5-27)32(30,31)12-17-8-18(22)10-19(23)9-17/h8-11,13H,4-7,12H2,1-3H3.
What are the key properties of 4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine?
4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine has a molecular weight of 462.53 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine is sourced from PubChem (CID 122345247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).