N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

C31H44BN3O4Si — CID 150977342

About N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (PubChem CID 150977342) has the molecular formula C31H44BN3O4Si and a molecular weight of 561.61 g/mol. Its IUPAC name is N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• PubChem CID: 150977342
• Molecular Formula: C31H44BN3O4Si
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.32
• IUPAC Name: N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• SMILES: COc1nc(N(C)CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)ncc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C31H44BN3O4Si/c1-29(2,3)40(24-17-12-10-13-18-24,25-19-14-11-15-20-25)37-22-16-21-35(8)28-33-23-26(27(34-28)36-9)32-38-30(4,5)31(6,7)39-32/h10-15,17-20,23H,16,21-22H2,1-9H3
• InChIKey: LPJFPLNSFYCFQI-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 65.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
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-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?

The IUPAC name of N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (CID 150977342) is N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?

The canonical SMILES for N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is COc1nc(N(C)CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)ncc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?

The InChIKey is LPJFPLNSFYCFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44BN3O4Si/c1-29(2,3)40(24-17-12-10-13-18-24,25-19-14-11-15-20-25)37-22-16-21-35(8)28-33-23-26(27(34-28)36-9)32-38-30(4,5)31(6,7)39-32/h10-15,17-20,23H,16,21-22H2,1-9H3.

What are the key properties of N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?

N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine has a molecular weight of 561.61 g/mol, XLogP of 4.19, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 150977342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).