1-[6-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylpropoxy]-2-morpholin-4-ylpyrimidin-4-yl]-3-(3-methylphenyl)urea

C26H41N5O4Si — CID 68517177

About 1-[6-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylpropoxy]-2-morpholin-4-ylpyrimidin-4-yl]-3-(3-methylphenyl)urea

1-[6-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylpropoxy]-2-morpholin-4-ylpyrimidin-4-yl]-3-(3-methylphenyl)urea (PubChem CID 68517177) has the molecular formula C26H41N5O4Si and a molecular weight of 515.73 g/mol. Its IUPAC name is 1-[6-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylpropoxy]-2-morpholin-4-ylpyrimidin-4-yl]-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[6-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylpropoxy]-2-morpholin-4-ylpyrimidin-4-yl]-3-(3-methylphenyl)urea
• PubChem CID: 68517177
• Molecular Formula: C26H41N5O4Si
• Molecular Weight: 515.73 g/mol
• Exact Mass: 515.29
• IUPAC Name: 1-[6-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylpropoxy]-2-morpholin-4-ylpyrimidin-4-yl]-3-(3-methylphenyl)urea
• SMILES: Cc1cccc(NC(=O)Nc2cc(OCC(C)(C)O[Si](C)(C)C(C)(C)C)nc(N3CCOCC3)n2)c1
• InChI: InChI=1S/C26H41N5O4Si/c1-19-10-9-11-20(16-19)27-24(32)29-21-17-22(30-23(28-21)31-12-14-33-15-13-31)34-18-26(5,6)35-36(7,8)25(2,3)4/h9-11,16-17H,12-15,18H2,1-8H3,(H2,27,28,29,30,32)
• InChIKey: NFRXBCGBZLLTEI-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.73
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylpropoxy]-2-morpholin-4-ylpyrimidin-4-yl]-3-(3-methylphenyl)urea?

The IUPAC name of 1-[6-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylpropoxy]-2-morpholin-4-ylpyrimidin-4-yl]-3-(3-methylphenyl)urea (CID 68517177) is 1-[6-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylpropoxy]-2-morpholin-4-ylpyrimidin-4-yl]-3-(3-methylphenyl)urea.

What is the SMILES notation for 1-[6-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylpropoxy]-2-morpholin-4-ylpyrimidin-4-yl]-3-(3-methylphenyl)urea?

The canonical SMILES for 1-[6-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylpropoxy]-2-morpholin-4-ylpyrimidin-4-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2cc(OCC(C)(C)O[Si](C)(C)C(C)(C)C)nc(N3CCOCC3)n2)c1.

What is the InChIKey of 1-[6-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylpropoxy]-2-morpholin-4-ylpyrimidin-4-yl]-3-(3-methylphenyl)urea?

The InChIKey is NFRXBCGBZLLTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O4Si/c1-19-10-9-11-20(16-19)27-24(32)29-21-17-22(30-23(28-21)31-12-14-33-15-13-31)34-18-26(5,6)35-36(7,8)25(2,3)4/h9-11,16-17H,12-15,18H2,1-8H3,(H2,27,28,29,30,32).

What are the key properties of 1-[6-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylpropoxy]-2-morpholin-4-ylpyrimidin-4-yl]-3-(3-methylphenyl)urea?

1-[6-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylpropoxy]-2-morpholin-4-ylpyrimidin-4-yl]-3-(3-methylphenyl)urea has a molecular weight of 515.73 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylpropoxy]-2-morpholin-4-ylpyrimidin-4-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 68517177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).