N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyethyl)acetamide

C26H31FN6O6S — CID 4840659

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H31FN6O6S/c1-39-16-15-32(23-24(28)33(26(36)29-25(23)35)17-19-5-3-2-4-6-19)22(34)18-30-11-13-31(14-12-30)40(37,38)21-9-7-20(27)8-10-21/h2-10H,11-18,28H2,1H3,(H,29,35,36)
InChIKeyLSTCMXBTMRZGKS-UHFFFAOYSA-N
MW574.64 g/mol
LogP0.29
Rot. Bonds10

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyethyl)acetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 4840659) has the molecular formula C26H31FN6O6S and a molecular weight of 574.64 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID4840659
Molecular FormulaC26H31FN6O6S
Molecular Weight574.64 g/mol
Exact Mass574.20
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H31FN6O6S/c1-39-16-15-32(23-24(28)33(26(36)29-25(23)35)17-19-5-3-2-4-6-19)22(34)18-30-11-13-31(14-12-30)40(37,38)21-9-7-20(27)8-10-21/h2-10H,11-18,28H2,1H3,(H,29,35,36)
InChIKeyLSTCMXBTMRZGKS-UHFFFAOYSA-N
XLogP0.29
TPSA151.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.64
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-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,3-Dimethylbenzenesulfonamide
CID 66553091
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethylbenzenesulfonamide
CID 71463473
2-Morpholin-4-yl-1-[2-phenyl-3-(toluene-4-sulfonyl)-imidazolidin-1-yl]-ethanone
CID 646974
6-Amino-5-[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]-1-benzyl-3-ethylpyrimidine-2,4-dione
CID 2466927
6-Amino-5-[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]-1-benzyl-3-methylpyrimidine-2,4-dione
CID 4001122
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-morpholin-4-ylsulfonylbenzamide
CID 4841383
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 4850617
N-(2-((4-fluorobenzyl)amino)-2-oxoethyl)-4-methyl-N-tosylpiperazine-1-carboxamide
CID 18580945
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 24686710

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyethyl)acetamide (CID 4840659) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyethyl)acetamide is COCCN(C(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)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)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is LSTCMXBTMRZGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O6S/c1-39-16-15-32(23-24(28)33(26(36)29-25(23)35)17-19-5-3-2-4-6-19)22(34)18-30-11-13-31(14-12-30)40(37,38)21-9-7-20(27)8-10-21/h2-10H,11-18,28H2,1H3,(H,29,35,36).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyethyl)acetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 574.64 g/mol, XLogP of 0.29, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 4840659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).