5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-(4-nitro-2-pyridinyl)-5-phenylimidazolidine-2,4-dione

C22H28N4O5Si — CID 71503491

IUPAC5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-(4-nitro-2-pyridinyl)-5-phenylimidazolidine-2,4-dione
SMILESCN1C(=O)N(c2cc([N+](=O)[O-])ccn2)C(=O)C1(CO[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C22H28N4O5Si/c1-21(2,3)32(5,6)31-15-22(16-10-8-7-9-11-16)19(27)25(20(28)24(22)4)18-14-17(26(29)30)12-13-23-18/h7-14H,15H2,1-6H3
InChIKeyKDMVBVCPKBUYLY-UHFFFAOYSA-N
MW456.58 g/mol
LogP4.31
Rot. Bonds6

About 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-(4-nitro-2-pyridinyl)-5-phenylimidazolidine-2,4-dione

5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-(4-nitro-2-pyridinyl)-5-phenylimidazolidine-2,4-dione (PubChem CID 71503491) has the molecular formula C22H28N4O5Si and a molecular weight of 456.58 g/mol. Its IUPAC name is 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-(4-nitro-2-pyridinyl)-5-phenylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-(4-nitro-2-pyridinyl)-5-phenylimidazolidine-2,4-dione
PubChem CID71503491
Molecular FormulaC22H28N4O5Si
Molecular Weight456.58 g/mol
Exact Mass456.18
IUPAC Name5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-(4-nitro-2-pyridinyl)-5-phenylimidazolidine-2,4-dione
SMILESCN1C(=O)N(c2cc([N+](=O)[O-])ccn2)C(=O)C1(CO[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C22H28N4O5Si/c1-21(2,3)32(5,6)31-15-22(16-10-8-7-9-11-16)19(27)25(20(28)24(22)4)18-14-17(26(29)30)12-13-23-18/h7-14H,15H2,1-6H3
InChIKeyKDMVBVCPKBUYLY-UHFFFAOYSA-N
XLogP4.31
TPSA105.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'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 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-(4-nitro-2-pyridinyl)-5-phenylimidazolidine-2,4-dione?
The IUPAC name of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-(4-nitro-2-pyridinyl)-5-phenylimidazolidine-2,4-dione (CID 71503491) is 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-(4-nitro-2-pyridinyl)-5-phenylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-(4-nitro-2-pyridinyl)-5-phenylimidazolidine-2,4-dione?
The canonical SMILES for 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-(4-nitro-2-pyridinyl)-5-phenylimidazolidine-2,4-dione is CN1C(=O)N(c2cc([N+](=O)[O-])ccn2)C(=O)C1(CO[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-(4-nitro-2-pyridinyl)-5-phenylimidazolidine-2,4-dione?
The InChIKey is KDMVBVCPKBUYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5Si/c1-21(2,3)32(5,6)31-15-22(16-10-8-7-9-11-16)19(27)25(20(28)24(22)4)18-14-17(26(29)30)12-13-23-18/h7-14H,15H2,1-6H3.
What are the key properties of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-(4-nitro-2-pyridinyl)-5-phenylimidazolidine-2,4-dione?
5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-(4-nitro-2-pyridinyl)-5-phenylimidazolidine-2,4-dione has a molecular weight of 456.58 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-(4-nitro-2-pyridinyl)-5-phenylimidazolidine-2,4-dione is sourced from PubChem (CID 71503491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).