[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate

C21H25FN4O7S — CID 55601649

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1cc(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)ccc1F
InChIInChI=1S/C21H25FN4O7S/c1-5-8-24-34(31,32)16-9-13(6-7-14(16)22)20(29)33-11-15(27)17-18(23)26(10-12(2)3)21(30)25(4)19(17)28/h5-7,9,12,24H,1,8,10-11,23H2,2-4H3
InChIKeyZKOCFTIQQLJYMU-UHFFFAOYSA-N
MW496.52 g/mol
LogP0.43
Rot. Bonds10

About [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate (PubChem CID 55601649) has the molecular formula C21H25FN4O7S and a molecular weight of 496.52 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate
PubChem CID55601649
Molecular FormulaC21H25FN4O7S
Molecular Weight496.52 g/mol
Exact Mass496.14
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1cc(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)ccc1F
InChIInChI=1S/C21H25FN4O7S/c1-5-8-24-34(31,32)16-9-13(6-7-14(16)22)20(29)33-11-15(27)17-18(23)26(10-12(2)3)21(30)25(4)19(17)28/h5-7,9,12,24H,1,8,10-11,23H2,2-4H3
InChIKeyZKOCFTIQQLJYMU-UHFFFAOYSA-N
XLogP0.43
TPSA159.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-fluorobenzoate
CID 2084006
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 3893733
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2486606
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-bromobenzoate
CID 3285427
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7587912
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 42979154
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(3-methylbutoxy)benzoate
CID 3975274
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate
CID 27764111
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 3474098
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 3906039
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870757
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2103460

Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate (CID 55601649) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate is C=CCNS(=O)(=O)c1cc(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)ccc1F.
What is the InChIKey of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate?
The InChIKey is ZKOCFTIQQLJYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O7S/c1-5-8-24-34(31,32)16-9-13(6-7-14(16)22)20(29)33-11-15(27)17-18(23)26(10-12(2)3)21(30)25(4)19(17)28/h5-7,9,12,24H,1,8,10-11,23H2,2-4H3.
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate has a molecular weight of 496.52 g/mol, XLogP of 0.43, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate is sourced from PubChem (CID 55601649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).