4-methyl-N-(4-methylphenyl)-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-amine

C23H24F3N5O3S — CID 122348539

IUPAC4-methyl-N-(4-methylphenyl)-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-amine
SMILESCc1ccc(Nc2nc(C)cc(N3CCN(S(=O)(=O)c4ccccc4OC(F)(F)F)CC3)n2)cc1
InChIInChI=1S/C23H24F3N5O3S/c1-16-7-9-18(10-8-16)28-22-27-17(2)15-21(29-22)30-11-13-31(14-12-30)35(32,33)20-6-4-3-5-19(20)34-23(24,25)26/h3-10,15H,11-14H2,1-2H3,(H,27,28,29)
InChIKeyKSSSVDQVAOICNL-UHFFFAOYSA-N
MW507.54 g/mol
LogP4.25
Rot. Bonds6

About 4-methyl-N-(4-methylphenyl)-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-amine

4-methyl-N-(4-methylphenyl)-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-amine (PubChem CID 122348539) has the molecular formula C23H24F3N5O3S and a molecular weight of 507.54 g/mol. Its IUPAC name is 4-methyl-N-(4-methylphenyl)-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-methyl-N-(4-methylphenyl)-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-amine
PubChem CID122348539
Molecular FormulaC23H24F3N5O3S
Molecular Weight507.54 g/mol
Exact Mass507.16
IUPAC Name4-methyl-N-(4-methylphenyl)-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-amine
SMILESCc1ccc(Nc2nc(C)cc(N3CCN(S(=O)(=O)c4ccccc4OC(F)(F)F)CC3)n2)cc1
InChIInChI=1S/C23H24F3N5O3S/c1-16-7-9-18(10-8-16)28-22-27-17(2)15-21(29-22)30-11-13-31(14-12-30)35(32,33)20-6-4-3-5-19(20)34-23(24,25)26/h3-10,15H,11-14H2,1-2H3,(H,27,28,29)
InChIKeyKSSSVDQVAOICNL-UHFFFAOYSA-N
XLogP4.25
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine
CID 53047759
6-methyl-N-(4-methylphenyl)-2-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidin-4-amine
CID 122346524
4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine
CID 53047743
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine
CID 53047748
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122296240
1-(2,4-dimethylphenyl)sulfonyl-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 55512284
4-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine
CID 122348515
tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 122624197
4-(4,5-dimethylimidazol-1-yl)-2-methyl-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 122345265
3-piperidin-1-yl-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine
CID 122334805
1-[(S)-(4-methylphenyl)-phenylmethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 92772886
4-(4,5-dimethylimidazol-1-yl)-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 122345592

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methylphenyl)-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-amine?
The IUPAC name of 4-methyl-N-(4-methylphenyl)-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-amine (CID 122348539) is 4-methyl-N-(4-methylphenyl)-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-methyl-N-(4-methylphenyl)-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-amine?
The canonical SMILES for 4-methyl-N-(4-methylphenyl)-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-amine is Cc1ccc(Nc2nc(C)cc(N3CCN(S(=O)(=O)c4ccccc4OC(F)(F)F)CC3)n2)cc1.
What is the InChIKey of 4-methyl-N-(4-methylphenyl)-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-amine?
The InChIKey is KSSSVDQVAOICNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3S/c1-16-7-9-18(10-8-16)28-22-27-17(2)15-21(29-22)30-11-13-31(14-12-30)35(32,33)20-6-4-3-5-19(20)34-23(24,25)26/h3-10,15H,11-14H2,1-2H3,(H,27,28,29).
What are the key properties of 4-methyl-N-(4-methylphenyl)-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-amine?
4-methyl-N-(4-methylphenyl)-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-amine has a molecular weight of 507.54 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-methylphenyl)-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 122348539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).