tert-butyl 2-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-nitropyrimidin-4-yl]-methylamino]acetate

C21H26N4O6 — CID 3342012

IUPACtert-butyl 2-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-nitropyrimidin-4-yl]-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)c1ncnc(Oc2cccc3c2OC(C)(C)C3)c1[N+](=O)[O-]
InChIInChI=1S/C21H26N4O6/c1-20(2,3)30-15(26)11-24(6)18-16(25(27)28)19(23-12-22-18)29-14-9-7-8-13-10-21(4,5)31-17(13)14/h7-9,12H,10-11H2,1-6H3
InChIKeyGOMJHPMTWXZIGN-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.67
Rot. Bonds6

About tert-butyl 2-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-nitropyrimidin-4-yl]-methylamino]acetate

tert-butyl 2-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-nitropyrimidin-4-yl]-methylamino]acetate (PubChem CID 3342012) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is tert-butyl 2-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-nitropyrimidin-4-yl]-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-nitropyrimidin-4-yl]-methylamino]acetate
PubChem CID3342012
Molecular FormulaC21H26N4O6
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Nametert-butyl 2-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-nitropyrimidin-4-yl]-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)c1ncnc(Oc2cccc3c2OC(C)(C)C3)c1[N+](=O)[O-]
InChIInChI=1S/C21H26N4O6/c1-20(2,3)30-15(26)11-24(6)18-16(25(27)28)19(23-12-22-18)29-14-9-7-8-13-10-21(4,5)31-17(13)14/h7-9,12H,10-11H2,1-6H3
InChIKeyGOMJHPMTWXZIGN-UHFFFAOYSA-N
XLogP3.67
TPSA116.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
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 tert-butyl 2-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-nitropyrimidin-4-yl]-methylamino]acetate?
The IUPAC name of tert-butyl 2-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-nitropyrimidin-4-yl]-methylamino]acetate (CID 3342012) is tert-butyl 2-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-nitropyrimidin-4-yl]-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-nitropyrimidin-4-yl]-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-nitropyrimidin-4-yl]-methylamino]acetate is CN(CC(=O)OC(C)(C)C)c1ncnc(Oc2cccc3c2OC(C)(C)C3)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-nitropyrimidin-4-yl]-methylamino]acetate?
The InChIKey is GOMJHPMTWXZIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6/c1-20(2,3)30-15(26)11-24(6)18-16(25(27)28)19(23-12-22-18)29-14-9-7-8-13-10-21(4,5)31-17(13)14/h7-9,12H,10-11H2,1-6H3.
What are the key properties of tert-butyl 2-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-nitropyrimidin-4-yl]-methylamino]acetate?
tert-butyl 2-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-nitropyrimidin-4-yl]-methylamino]acetate has a molecular weight of 430.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-nitropyrimidin-4-yl]-methylamino]acetate is sourced from PubChem (CID 3342012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).