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

C19H24N4O8S — CID 44579483

IUPAC2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate
SMILESCc1cn(CN(CCOC(=O)C(C)(C)C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(=O)[nH]c1=O
InChIInChI=1S/C19H24N4O8S/c1-13-11-21(18(26)20-16(13)24)12-22(8-9-31-17(25)19(2,3)4)32(29,30)15-7-5-6-14(10-15)23(27)28/h5-7,10-11H,8-9,12H2,1-4H3,(H,20,24,26)
InChIKeyMLYKMCLAYHJYNN-UHFFFAOYSA-N
MW468.49 g/mol
LogP0.99
Rot. Bonds8

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

2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate (PubChem CID 44579483) has the molecular formula C19H24N4O8S and a molecular weight of 468.49 g/mol. Its IUPAC name is 2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate
PubChem CID44579483
Molecular FormulaC19H24N4O8S
Molecular Weight468.49 g/mol
Exact Mass468.13
IUPAC Name2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate
SMILESCc1cn(CN(CCOC(=O)C(C)(C)C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(=O)[nH]c1=O
InChIInChI=1S/C19H24N4O8S/c1-13-11-21(18(26)20-16(13)24)12-22(8-9-31-17(25)19(2,3)4)32(29,30)15-7-5-6-14(10-15)23(27)28/h5-7,10-11H,8-9,12H2,1-4H3,(H,20,24,26)
InChIKeyMLYKMCLAYHJYNN-UHFFFAOYSA-N
XLogP0.99
TPSA161.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 50.99
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-methyl-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate (CID 44579483) is 2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate is Cc1cn(CN(CCOC(=O)C(C)(C)C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate?
The InChIKey is MLYKMCLAYHJYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O8S/c1-13-11-21(18(26)20-16(13)24)12-22(8-9-31-17(25)19(2,3)4)32(29,30)15-7-5-6-14(10-15)23(27)28/h5-7,10-11H,8-9,12H2,1-4H3,(H,20,24,26).
What are the key properties of 2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate?
2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate has a molecular weight of 468.49 g/mol, XLogP of 0.99, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl-(3-nitrophenyl)sulfonylamino]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 44579483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).