4-imidazol-1-yl-2-methyl-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine

C15H19F3N6O2S — CID 122338658

IUPAC4-imidazol-1-yl-2-methyl-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine
SMILESCc1nc(N2CCN(S(=O)(=O)CCC(F)(F)F)CC2)cc(-n2ccnc2)n1
InChIInChI=1S/C15H19F3N6O2S/c1-12-20-13(10-14(21-12)23-4-3-19-11-23)22-5-7-24(8-6-22)27(25,26)9-2-15(16,17)18/h3-4,10-11H,2,5-9H2,1H3
InChIKeyUOUNLKXXPITXNE-UHFFFAOYSA-N
MW404.42 g/mol
LogP1.37
Rot. Bonds5

About 4-imidazol-1-yl-2-methyl-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine

4-imidazol-1-yl-2-methyl-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine (PubChem CID 122338658) has the molecular formula C15H19F3N6O2S and a molecular weight of 404.42 g/mol. Its IUPAC name is 4-imidazol-1-yl-2-methyl-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-imidazol-1-yl-2-methyl-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine
PubChem CID122338658
Molecular FormulaC15H19F3N6O2S
Molecular Weight404.42 g/mol
Exact Mass404.12
IUPAC Name4-imidazol-1-yl-2-methyl-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine
SMILESCc1nc(N2CCN(S(=O)(=O)CCC(F)(F)F)CC2)cc(-n2ccnc2)n1
InChIInChI=1S/C15H19F3N6O2S/c1-12-20-13(10-14(21-12)23-4-3-19-11-23)22-5-7-24(8-6-22)27(25,26)9-2-15(16,17)18/h3-4,10-11H,2,5-9H2,1H3
InChIKeyUOUNLKXXPITXNE-UHFFFAOYSA-N
XLogP1.37
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-Imidazol-1-yl-6-(4-methyl-piperazin-1-yl)-pyrimidine
CID 10657936
4-[6-(1H-Imidazol-1-YL)pyrimidin-4-YL]thiomorpholine
CID 53015216
4-(1H-imidazol-1-yl)-2-methyl-6-(4-(propylsulfonyl)piperazin-1-yl)pyrimidine
CID 56700168
4-(4,5-dimethyl-1H-imidazol-1-yl)-6-(4-(methylsulfonyl)piperazin-1-yl)pyrimidine
CID 56919998
4-(4,5-dimethyl-1H-imidazol-1-yl)-6-(4-(propylsulfonyl)piperazin-1-yl)pyrimidine
CID 56922508
4-(4-(Methylsulfonyl)piperazin-1-yl)-2-(pyrrolidin-1-yl)pyrimidine
CID 70703168
4-(4-(Propylsulfonyl)piperazin-1-yl)-2-(pyrrolidin-1-yl)pyrimidine
CID 70703312
4-(4,5-dimethyl-1H-imidazol-1-yl)-6-(4-(ethylsulfonyl)piperazin-1-yl)-2-methylpyrimidine
CID 70703344
4-(4,5-dimethyl-1H-imidazol-1-yl)-2-methyl-6-(4-(propylsulfonyl)piperazin-1-yl)pyrimidine
CID 70703463
4-(4,5-dimethyl-1H-imidazol-1-yl)-2-methyl-6-(4-(methylsulfonyl)piperazin-1-yl)pyrimidine
CID 70704064
4-[4-(Trifluoromethylsulfonyl)piperazin-1-yl]pyrimidine
CID 68627217
1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-N-methylpyrrolidine-3-sulfonamide
CID 139357713

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-2-methyl-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine?
The IUPAC name of 4-imidazol-1-yl-2-methyl-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine (CID 122338658) is 4-imidazol-1-yl-2-methyl-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-imidazol-1-yl-2-methyl-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 4-imidazol-1-yl-2-methyl-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine is Cc1nc(N2CCN(S(=O)(=O)CCC(F)(F)F)CC2)cc(-n2ccnc2)n1.
What is the InChIKey of 4-imidazol-1-yl-2-methyl-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine?
The InChIKey is UOUNLKXXPITXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N6O2S/c1-12-20-13(10-14(21-12)23-4-3-19-11-23)22-5-7-24(8-6-22)27(25,26)9-2-15(16,17)18/h3-4,10-11H,2,5-9H2,1H3.
What are the key properties of 4-imidazol-1-yl-2-methyl-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine?
4-imidazol-1-yl-2-methyl-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine has a molecular weight of 404.42 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-2-methyl-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 122338658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).