[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate

C27H26N4O8S — CID 2366036

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate
SMILESCN(c1ccc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H26N4O8S/c1-29-25(28)24(26(34)30(2)27(29)35)22(32)15-39-23(33)16-38-20-11-9-19(10-12-20)31(3)40(36,37)21-13-8-17-6-4-5-7-18(17)14-21/h4-14H,15-16,28H2,1-3H3
InChIKeyYFTCWBJJXOTRPV-UHFFFAOYSA-N
MW566.59 g/mol
LogP1.45
Rot. Bonds9

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

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate (PubChem CID 2366036) has the molecular formula C27H26N4O8S and a molecular weight of 566.59 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate
PubChem CID2366036
Molecular FormulaC27H26N4O8S
Molecular Weight566.59 g/mol
Exact Mass566.15
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate
SMILESCN(c1ccc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H26N4O8S/c1-29-25(28)24(26(34)30(2)27(29)35)22(32)15-39-23(33)16-38-20-11-9-19(10-12-20)31(3)40(36,37)21-13-8-17-6-4-5-7-18(17)14-21/h4-14H,15-16,28H2,1-3H3
InChIKeyYFTCWBJJXOTRPV-UHFFFAOYSA-N
XLogP1.45
TPSA160.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.59
LogP ≤ 51.45
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-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate (CID 2366036) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate is CN(c1ccc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate?
The InChIKey is YFTCWBJJXOTRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O8S/c1-29-25(28)24(26(34)30(2)27(29)35)22(32)15-39-23(33)16-38-20-11-9-19(10-12-20)31(3)40(36,37)21-13-8-17-6-4-5-7-18(17)14-21/h4-14H,15-16,28H2,1-3H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate has a molecular weight of 566.59 g/mol, XLogP of 1.45, 9 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-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate is sourced from PubChem (CID 2366036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).