2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate

C18H21FN4O8S — CID 25141400

IUPAC2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCN(Cn1cc(F)c(=O)[nH]c1=O)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H21FN4O8S/c1-18(2,3)16(25)31-8-7-22(11-21-10-14(19)15(24)20-17(21)26)32(29,30)13-6-4-5-12(9-13)23(27)28/h4-6,9-10H,7-8,11H2,1-3H3,(H,20,24,26)
InChIKeyQCYQKDURYATAFC-UHFFFAOYSA-N
MW472.45 g/mol
LogP0.82
Rot. Bonds8

About 2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate

2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate (PubChem CID 25141400) has the molecular formula C18H21FN4O8S and a molecular weight of 472.45 g/mol. Its IUPAC name is 2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate
PubChem CID25141400
Molecular FormulaC18H21FN4O8S
Molecular Weight472.45 g/mol
Exact Mass472.11
IUPAC Name2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCN(Cn1cc(F)c(=O)[nH]c1=O)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H21FN4O8S/c1-18(2,3)16(25)31-8-7-22(11-21-10-14(19)15(24)20-17(21)26)32(29,30)13-6-4-5-12(9-13)23(27)28/h4-6,9-10H,7-8,11H2,1-3H3,(H,20,24,26)
InChIKeyQCYQKDURYATAFC-UHFFFAOYSA-N
XLogP0.82
TPSA161.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate (CID 25141400) is 2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCN(Cn1cc(F)c(=O)[nH]c1=O)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate?
The InChIKey is QCYQKDURYATAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O8S/c1-18(2,3)16(25)31-8-7-22(11-21-10-14(19)15(24)20-17(21)26)32(29,30)13-6-4-5-12(9-13)23(27)28/h4-6,9-10H,7-8,11H2,1-3H3,(H,20,24,26).
What are the key properties of 2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate?
2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate has a molecular weight of 472.45 g/mol, XLogP of 0.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 25141400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).