[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate

C19H23FN4O7S — CID 2118286

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1F
InChIInChI=1S/C19H23FN4O7S/c1-5-24(6-2)32(29,30)14-9-11(7-8-12(14)20)18(27)31-10-13(25)15-16(21)22(3)19(28)23(4)17(15)26/h7-9H,5-6,10,21H2,1-4H3
InChIKeyMSRQSNDTFPCPNV-UHFFFAOYSA-N
MW470.48 g/mol
LogP-0.12
Rot. Bonds8

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate (PubChem CID 2118286) has the molecular formula C19H23FN4O7S and a molecular weight of 470.48 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
PubChem CID2118286
Molecular FormulaC19H23FN4O7S
Molecular Weight470.48 g/mol
Exact Mass470.13
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1F
InChIInChI=1S/C19H23FN4O7S/c1-5-24(6-2)32(29,30)14-9-11(7-8-12(14)20)18(27)31-10-13(25)15-16(21)22(3)19(28)23(4)17(15)26/h7-9H,5-6,10,21H2,1-4H3
InChIKeyMSRQSNDTFPCPNV-UHFFFAOYSA-N
XLogP-0.12
TPSA150.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 5-0.12
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-(diethylsulfamoyl)-4-fluorobenzoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate (CID 2118286) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1F.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?
The InChIKey is MSRQSNDTFPCPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O7S/c1-5-24(6-2)32(29,30)14-9-11(7-8-12(14)20)18(27)31-10-13(25)15-16(21)22(3)19(28)23(4)17(15)26/h7-9H,5-6,10,21H2,1-4H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate has a molecular weight of 470.48 g/mol, XLogP of -0.12, 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-(diethylsulfamoyl)-4-fluorobenzoate is sourced from PubChem (CID 2118286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).