N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide

C26H29F3N6O5S — CID 4831516

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
SMILESCCN(C(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H29F3N6O5S/c1-2-34(22-23(30)35(25(38)31-24(22)37)16-18-8-4-3-5-9-18)21(36)17-32-12-14-33(15-13-32)41(39,40)20-11-7-6-10-19(20)26(27,28)29/h3-11H,2,12-17,30H2,1H3,(H,31,37,38)
InChIKeyJOTVFYXEFJAEPH-UHFFFAOYSA-N
MW594.62 g/mol
LogP1.55
Rot. Bonds8

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide (PubChem CID 4831516) has the molecular formula C26H29F3N6O5S and a molecular weight of 594.62 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
PubChem CID4831516
Molecular FormulaC26H29F3N6O5S
Molecular Weight594.62 g/mol
Exact Mass594.19
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
SMILESCCN(C(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H29F3N6O5S/c1-2-34(22-23(30)35(25(38)31-24(22)37)16-18-8-4-3-5-9-18)21(36)17-32-12-14-33(15-13-32)41(39,40)20-11-7-6-10-19(20)26(27,28)29/h3-11H,2,12-17,30H2,1H3,(H,31,37,38)
InChIKeyJOTVFYXEFJAEPH-UHFFFAOYSA-N
XLogP1.55
TPSA141.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.62
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-Amino-1-Benzyl-2,4-Dioxo-1,2,3,4-Tetrahydropyrimidin-5-Yl)-4-Fluoro-N-Methylbenzenesulfonamide
CID 66553090
N-(6-Amino-1-Benzyl-2,4-Dioxo-1,2,3,4-Tetrahydropyrimidin-5-Yl)-N-Methylbenzenesulfonamide
CID 66553086
N-(6-Amino-1-(4-Bromobenzyl)-2,4-Dioxo-1,2,3,4-Tetrahydropyrimidin-5-Yl)-N-Methylbenzenesulfonamide
CID 124201623
N-benzyl-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 162668326
N-(6-Amino-1-Benzyl-2,4-Dioxo-1,2,3,4-Tetrahydropyrimidin-5-Yl)-N-Methylbutane-1-Sulfonamide
CID 66553089
N-(6-Amino-1-Benzyl-2,4-Dioxo-1,2,3,4-Tetrahydropyrimidin-5-Yl)-N,3-Dimethylbenzenesulfonamide
CID 66553091
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethylbenzenesulfonamide
CID 71463473
6-Amino-5-[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]-1-benzyl-3-ethylpyrimidine-2,4-dione
CID 2466927
N-(benzylcarbamoyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 2997535
6-Amino-5-[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione
CID 4001122
N-(2-((4-fluorobenzyl)amino)-2-oxoethyl)-4-methyl-N-tosylpiperazine-1-carboxamide
CID 18580945
2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-[(4-fluorophenyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 162672215

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide (CID 4831516) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide is CCN(C(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide?
The InChIKey is JOTVFYXEFJAEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O5S/c1-2-34(22-23(30)35(25(38)31-24(22)37)16-18-8-4-3-5-9-18)21(36)17-32-12-14-33(15-13-32)41(39,40)20-11-7-6-10-19(20)26(27,28)29/h3-11H,2,12-17,30H2,1H3,(H,31,37,38).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide has a molecular weight of 594.62 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 4831516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).