N-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methyl]-2-methyl-6-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide

C33H35FN6O3Si — CID 141231971

About N-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methyl]-2-methyl-6-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide

N-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methyl]-2-methyl-6-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide (PubChem CID 141231971) has the molecular formula C33H35FN6O3Si and a molecular weight of 610.77 g/mol. Its IUPAC name is N-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methyl]-2-methyl-6-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methyl]-2-methyl-6-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide
• PubChem CID: 141231971
• Molecular Formula: C33H35FN6O3Si
• Molecular Weight: 610.77 g/mol
• Exact Mass: 610.25
• IUPAC Name: N-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methyl]-2-methyl-6-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide
• SMILES: Cc1nc(C(=O)NCc2ccc(F)c(OCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c2)cc(-c2ncn[nH]2)n1
• InChI: InChI=1S/C33H35FN6O3Si/c1-23-38-28(31-36-22-37-40-31)20-29(39-23)32(41)35-21-24-15-16-27(34)30(19-24)42-17-18-43-44(33(2,3)4,25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5-16,19-20,22H,17-18,21H2,1-4H3,(H,35,41)(H,36,37,40)
• InChIKey: BCIHWKJTYRGLEQ-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.77
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methyl]-2-methyl-6-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide?

The IUPAC name of N-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methyl]-2-methyl-6-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide (CID 141231971) is N-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methyl]-2-methyl-6-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide.

What is the SMILES notation for N-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methyl]-2-methyl-6-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide?

The canonical SMILES for N-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methyl]-2-methyl-6-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide is Cc1nc(C(=O)NCc2ccc(F)c(OCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c2)cc(-c2ncn[nH]2)n1.

What is the InChIKey of N-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methyl]-2-methyl-6-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide?

The InChIKey is BCIHWKJTYRGLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O3Si/c1-23-38-28(31-36-22-37-40-31)20-29(39-23)32(41)35-21-24-15-16-27(34)30(19-24)42-17-18-43-44(33(2,3)4,25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5-16,19-20,22H,17-18,21H2,1-4H3,(H,35,41)(H,36,37,40).

What are the key properties of N-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methyl]-2-methyl-6-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide?

N-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methyl]-2-methyl-6-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide has a molecular weight of 610.77 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methyl]-2-methyl-6-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 141231971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).