N-(4-methylsulfonylphenyl)-5-nitro-6-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-4-amine

C24H21F3N8O5S — CID 58216486

IUPACN-(4-methylsulfonylphenyl)-5-nitro-6-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncnc(N3CCN(c4nc(-c5cccc(C(F)(F)F)c5)no4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C24H21F3N8O5S/c1-41(38,39)18-7-5-17(6-8-18)30-21-19(35(36)37)22(29-14-28-21)33-9-11-34(12-10-33)23-31-20(32-40-23)15-3-2-4-16(13-15)24(25,26)27/h2-8,13-14H,9-12H2,1H3,(H,28,29,30)
InChIKeySZTXAUIAXVYCIU-UHFFFAOYSA-N
MW590.54 g/mol
LogP3.93
Rot. Bonds7

About N-(4-methylsulfonylphenyl)-5-nitro-6-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-4-amine

N-(4-methylsulfonylphenyl)-5-nitro-6-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-4-amine (PubChem CID 58216486) has the molecular formula C24H21F3N8O5S and a molecular weight of 590.54 g/mol. Its IUPAC name is N-(4-methylsulfonylphenyl)-5-nitro-6-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-methylsulfonylphenyl)-5-nitro-6-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-4-amine
PubChem CID58216486
Molecular FormulaC24H21F3N8O5S
Molecular Weight590.54 g/mol
Exact Mass590.13
IUPAC NameN-(4-methylsulfonylphenyl)-5-nitro-6-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncnc(N3CCN(c4nc(-c5cccc(C(F)(F)F)c5)no4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C24H21F3N8O5S/c1-41(38,39)18-7-5-17(6-8-18)30-21-19(35(36)37)22(29-14-28-21)33-9-11-34(12-10-33)23-31-20(32-40-23)15-3-2-4-16(13-15)24(25,26)27/h2-8,13-14H,9-12H2,1H3,(H,28,29,30)
InChIKeySZTXAUIAXVYCIU-UHFFFAOYSA-N
XLogP3.93
TPSA160.49 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23489205
6-[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine
CID 25053111
2-[4-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492715
4-[[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22538362
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122
N-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489390
6-[4-[5-(2-methylpropyl)-1,2,4,3-trioxazolidin-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine
CID 87931301
N-(4-morpholin-4-ylsulfonylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 141276032
6-morpholin-4-yl-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 3711625
N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490505
6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23489763
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 23479619

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonylphenyl)-5-nitro-6-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of N-(4-methylsulfonylphenyl)-5-nitro-6-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-4-amine (CID 58216486) is N-(4-methylsulfonylphenyl)-5-nitro-6-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(4-methylsulfonylphenyl)-5-nitro-6-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-(4-methylsulfonylphenyl)-5-nitro-6-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-4-amine is CS(=O)(=O)c1ccc(Nc2ncnc(N3CCN(c4nc(-c5cccc(C(F)(F)F)c5)no4)CC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-methylsulfonylphenyl)-5-nitro-6-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-4-amine?
The InChIKey is SZTXAUIAXVYCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N8O5S/c1-41(38,39)18-7-5-17(6-8-18)30-21-19(35(36)37)22(29-14-28-21)33-9-11-34(12-10-33)23-31-20(32-40-23)15-3-2-4-16(13-15)24(25,26)27/h2-8,13-14H,9-12H2,1H3,(H,28,29,30).
What are the key properties of N-(4-methylsulfonylphenyl)-5-nitro-6-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-4-amine?
N-(4-methylsulfonylphenyl)-5-nitro-6-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 590.54 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonylphenyl)-5-nitro-6-[4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 58216486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).