[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate

C25H28N4O8S — CID 24980467

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate
SMILESCOCCN(C(=O)COC(=O)CCS(=O)(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H28N4O8S/c1-36-14-13-28(20(30)17-37-21(31)12-15-38(34,35)19-10-6-3-7-11-19)22-23(26)29(25(33)27-24(22)32)16-18-8-4-2-5-9-18/h2-11H,12-17,26H2,1H3,(H,27,32,33)
InChIKeyGJADFPYTXIIYRS-UHFFFAOYSA-N
MW544.59 g/mol
LogP0.55
Rot. Bonds12

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate (PubChem CID 24980467) has the molecular formula C25H28N4O8S and a molecular weight of 544.59 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate
PubChem CID24980467
Molecular FormulaC25H28N4O8S
Molecular Weight544.59 g/mol
Exact Mass544.16
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate
SMILESCOCCN(C(=O)COC(=O)CCS(=O)(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H28N4O8S/c1-36-14-13-28(20(30)17-37-21(31)12-15-38(34,35)19-10-6-3-7-11-19)22-23(26)29(25(33)27-24(22)32)16-18-8-4-2-5-9-18/h2-11H,12-17,26H2,1H3,(H,27,32,33)
InChIKeyGJADFPYTXIIYRS-UHFFFAOYSA-N
XLogP0.55
TPSA170.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.59
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide
CID 52895438
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)acetamide
CID 2366653
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenylbutanoate
CID 24818118
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-chlorophenyl)-N-(2-methoxyethyl)acetamide
CID 26120760
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-cyclopentyl-N-(2-methoxyethyl)propanamide
CID 26120762
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 27147187
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-(4-methylphenoxy)propanamide
CID 29297824
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenoxy)-N-(2-methoxyethyl)propanamide
CID 31905577
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 24688003
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-piperidin-1-ylacetamide
CID 8894400
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[benzyl(methyl)amino]-N-(3-methoxypropyl)acetamide
CID 27133730
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 71904469

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate (CID 24980467) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate is COCCN(C(=O)COC(=O)CCS(=O)(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate?
The InChIKey is GJADFPYTXIIYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O8S/c1-36-14-13-28(20(30)17-37-21(31)12-15-38(34,35)19-10-6-3-7-11-19)22-23(26)29(25(33)27-24(22)32)16-18-8-4-2-5-9-18/h2-11H,12-17,26H2,1H3,(H,27,32,33).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate has a molecular weight of 544.59 g/mol, XLogP of 0.55, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate is sourced from PubChem (CID 24980467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).