[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate

C24H26N4O7S — CID 2509623

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1C
InChIInChI=1S/C24H26N4O7S/c1-5-28(17-9-7-6-8-10-17)36(33,34)19-13-16(12-11-15(19)2)23(31)35-14-18(29)20-21(25)26(3)24(32)27(4)22(20)30/h6-13H,5,14,25H2,1-4H3
InChIKeyZRCKEEUPFRUPHS-UHFFFAOYSA-N
MW514.56 g/mol
LogP1.23
Rot. Bonds8

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate (PubChem CID 2509623) has the molecular formula C24H26N4O7S and a molecular weight of 514.56 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
PubChem CID2509623
Molecular FormulaC24H26N4O7S
Molecular Weight514.56 g/mol
Exact Mass514.15
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1C
InChIInChI=1S/C24H26N4O7S/c1-5-28(17-9-7-6-8-10-17)36(33,34)19-13-16(12-11-15(19)2)23(31)35-14-18(29)20-21(25)26(3)24(32)27(4)22(20)30/h6-13H,5,14,25H2,1-4H3
InChIKeyZRCKEEUPFRUPHS-UHFFFAOYSA-N
XLogP1.23
TPSA150.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate (CID 2509623) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate is CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1C.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate?
The InChIKey is ZRCKEEUPFRUPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O7S/c1-5-28(17-9-7-6-8-10-17)36(33,34)19-13-16(12-11-15(19)2)23(31)35-14-18(29)20-21(25)26(3)24(32)27(4)22(20)30/h6-13H,5,14,25H2,1-4H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate has a molecular weight of 514.56 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate is sourced from PubChem (CID 2509623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).