[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate

C24H26N4O8S — CID 2358776

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate
SMILESCCN(c1ccc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H26N4O8S/c1-4-28(37(33,34)18-8-6-5-7-9-18)16-10-12-17(13-11-16)35-15-20(30)36-14-19(29)21-22(25)26(2)24(32)27(3)23(21)31/h5-13H,4,14-15,25H2,1-3H3
InChIKeySZYUMEQASWYGJJ-UHFFFAOYSA-N
MW530.56 g/mol
LogP0.69
Rot. Bonds10

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate (PubChem CID 2358776) has the molecular formula C24H26N4O8S and a molecular weight of 530.56 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate
PubChem CID2358776
Molecular FormulaC24H26N4O8S
Molecular Weight530.56 g/mol
Exact Mass530.15
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate
SMILESCCN(c1ccc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H26N4O8S/c1-4-28(37(33,34)18-8-6-5-7-9-18)16-10-12-17(13-11-16)35-15-20(30)36-14-19(29)21-22(25)26(2)24(32)27(3)23(21)31/h5-13H,4,14-15,25H2,1-3H3
InChIKeySZYUMEQASWYGJJ-UHFFFAOYSA-N
XLogP0.69
TPSA160.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.56
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate (CID 2358776) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate is CCN(c1ccc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate?
The InChIKey is SZYUMEQASWYGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O8S/c1-4-28(37(33,34)18-8-6-5-7-9-18)16-10-12-17(13-11-16)35-15-20(30)36-14-19(29)21-22(25)26(2)24(32)27(3)23(21)31/h5-13H,4,14-15,25H2,1-3H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate has a molecular weight of 530.56 g/mol, XLogP of 0.69, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate is sourced from PubChem (CID 2358776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).