5-isocyano-4-N-[1-[3-[3-tri(propan-2-yl)silyloxyprop-1-ynyl]indolizin-2-yl]ethyl]pyrimidine-4,6-diamine

C27H36N6OSi — CID 123592430

About 5-isocyano-4-N-[1-[3-[3-tri(propan-2-yl)silyloxyprop-1-ynyl]indolizin-2-yl]ethyl]pyrimidine-4,6-diamine

5-isocyano-4-N-[1-[3-[3-tri(propan-2-yl)silyloxyprop-1-ynyl]indolizin-2-yl]ethyl]pyrimidine-4,6-diamine (PubChem CID 123592430) has the molecular formula C27H36N6OSi and a molecular weight of 488.71 g/mol. Its IUPAC name is 5-isocyano-4-N-[1-[3-[3-tri(propan-2-yl)silyloxyprop-1-ynyl]indolizin-2-yl]ethyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 5-isocyano-4-N-[1-[3-[3-tri(propan-2-yl)silyloxyprop-1-ynyl]indolizin-2-yl]ethyl]pyrimidine-4,6-diamine
• PubChem CID: 123592430
• Molecular Formula: C27H36N6OSi
• Molecular Weight: 488.71 g/mol
• Exact Mass: 488.27
• IUPAC Name: 5-isocyano-4-N-[1-[3-[3-tri(propan-2-yl)silyloxyprop-1-ynyl]indolizin-2-yl]ethyl]pyrimidine-4,6-diamine
• SMILES: [C-]#[N+]c1c(N)ncnc1NC(C)c1cc2ccccn2c1C#CCO[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C27H36N6OSi/c1-18(2)35(19(3)4,20(5)6)34-15-11-13-24-23(16-22-12-9-10-14-33(22)24)21(7)32-27-25(29-8)26(28)30-17-31-27/h9-10,12,14,16-21H,15H2,1-7H3,(H3,28,30,31,32)
• InChIKey: SVUXGPGZQFHVEG-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 81.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.71
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-4-N-[1-[3-[3-tri(propan-2-yl)silyloxyprop-1-ynyl]indolizin-2-yl]ethyl]pyrimidine-4,6-diamine?

The IUPAC name of 5-isocyano-4-N-[1-[3-[3-tri(propan-2-yl)silyloxyprop-1-ynyl]indolizin-2-yl]ethyl]pyrimidine-4,6-diamine (CID 123592430) is 5-isocyano-4-N-[1-[3-[3-tri(propan-2-yl)silyloxyprop-1-ynyl]indolizin-2-yl]ethyl]pyrimidine-4,6-diamine.

What is the SMILES notation for 5-isocyano-4-N-[1-[3-[3-tri(propan-2-yl)silyloxyprop-1-ynyl]indolizin-2-yl]ethyl]pyrimidine-4,6-diamine?

The canonical SMILES for 5-isocyano-4-N-[1-[3-[3-tri(propan-2-yl)silyloxyprop-1-ynyl]indolizin-2-yl]ethyl]pyrimidine-4,6-diamine is [C-]#[N+]c1c(N)ncnc1NC(C)c1cc2ccccn2c1C#CCO[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of 5-isocyano-4-N-[1-[3-[3-tri(propan-2-yl)silyloxyprop-1-ynyl]indolizin-2-yl]ethyl]pyrimidine-4,6-diamine?

The InChIKey is SVUXGPGZQFHVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6OSi/c1-18(2)35(19(3)4,20(5)6)34-15-11-13-24-23(16-22-12-9-10-14-33(22)24)21(7)32-27-25(29-8)26(28)30-17-31-27/h9-10,12,14,16-21H,15H2,1-7H3,(H3,28,30,31,32).

What are the key properties of 5-isocyano-4-N-[1-[3-[3-tri(propan-2-yl)silyloxyprop-1-ynyl]indolizin-2-yl]ethyl]pyrimidine-4,6-diamine?

5-isocyano-4-N-[1-[3-[3-tri(propan-2-yl)silyloxyprop-1-ynyl]indolizin-2-yl]ethyl]pyrimidine-4,6-diamine has a molecular weight of 488.71 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-isocyano-4-N-[1-[3-[3-tri(propan-2-yl)silyloxyprop-1-ynyl]indolizin-2-yl]ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 123592430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).