1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(2-trimethylsilylethoxymethyl)urea

C20H29Cl2N3O5Si — CID 154019590

About 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(2-trimethylsilylethoxymethyl)urea

1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(2-trimethylsilylethoxymethyl)urea (PubChem CID 154019590) has the molecular formula C20H29Cl2N3O5Si and a molecular weight of 490.46 g/mol. Its IUPAC name is 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(2-trimethylsilylethoxymethyl)urea.

Molecular Properties

• Compound Name: 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(2-trimethylsilylethoxymethyl)urea
• PubChem CID: 154019590
• Molecular Formula: C20H29Cl2N3O5Si
• Molecular Weight: 490.46 g/mol
• Exact Mass: 489.13
• IUPAC Name: 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(2-trimethylsilylethoxymethyl)urea
• SMILES: COc1cc(OC)c(Cl)c(N(COCC[Si](C)(C)C)C(=O)NCc2cc(C)no2)c1Cl
• InChI: InChI=1S/C20H29Cl2N3O5Si/c1-13-9-14(30-24-13)11-23-20(26)25(12-29-7-8-31(4,5)6)19-17(21)15(27-2)10-16(28-3)18(19)22/h9-10H,7-8,11-12H2,1-6H3,(H,23,26)
• InChIKey: JTULWHJKIXRTEL-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 86.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.46
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(2-trimethylsilylethoxymethyl)urea?

The IUPAC name of 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(2-trimethylsilylethoxymethyl)urea (CID 154019590) is 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(2-trimethylsilylethoxymethyl)urea.

What is the SMILES notation for 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(2-trimethylsilylethoxymethyl)urea?

The canonical SMILES for 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(2-trimethylsilylethoxymethyl)urea is COc1cc(OC)c(Cl)c(N(COCC[Si](C)(C)C)C(=O)NCc2cc(C)no2)c1Cl.

What is the InChIKey of 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(2-trimethylsilylethoxymethyl)urea?

The InChIKey is JTULWHJKIXRTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29Cl2N3O5Si/c1-13-9-14(30-24-13)11-23-20(26)25(12-29-7-8-31(4,5)6)19-17(21)15(27-2)10-16(28-3)18(19)22/h9-10H,7-8,11-12H2,1-6H3,(H,23,26).

What are the key properties of 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(2-trimethylsilylethoxymethyl)urea?

1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(2-trimethylsilylethoxymethyl)urea has a molecular weight of 490.46 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(2-trimethylsilylethoxymethyl)urea is sourced from PubChem (CID 154019590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).