tert-butyl N-[3-[4-[2-[4-[[2-(triazol-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate

C30H36N6O4 — CID 167437241

About tert-butyl N-[3-[4-[2-[4-[[2-(triazol-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate

tert-butyl N-[3-[4-[2-[4-[[2-(triazol-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate (PubChem CID 167437241) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-[4-[[2-(triazol-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[2-[4-[[2-(triazol-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate
• PubChem CID: 167437241
• Molecular Formula: C30H36N6O4
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.28
• IUPAC Name: tert-butyl N-[3-[4-[2-[4-[[2-(triazol-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCOc1ccc(C(C)(C)c2ccc(OCc3ccnc(-n4ccnn4)n3)cc2)cc1
• InChI: InChI=1S/C30H36N6O4/c1-29(2,3)40-28(37)32-16-6-20-38-25-11-7-22(8-12-25)30(4,5)23-9-13-26(14-10-23)39-21-24-15-17-31-27(34-24)36-19-18-33-35-36/h7-15,17-19H,6,16,20-21H2,1-5H3,(H,32,37)
• InChIKey: VWBSAHKFEPJSMD-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 113.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[2-[4-[[2-(triazol-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-[2-[4-[[2-(triazol-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate (CID 167437241) is tert-butyl N-[3-[4-[2-[4-[[2-(triazol-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[2-[4-[[2-(triazol-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-[2-[4-[[2-(triazol-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate is CC(C)(C)OC(=O)NCCCOc1ccc(C(C)(C)c2ccc(OCc3ccnc(-n4ccnn4)n3)cc2)cc1.

What is the InChIKey of tert-butyl N-[3-[4-[2-[4-[[2-(triazol-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate?

The InChIKey is VWBSAHKFEPJSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-29(2,3)40-28(37)32-16-6-20-38-25-11-7-22(8-12-25)30(4,5)23-9-13-26(14-10-23)39-21-24-15-17-31-27(34-24)36-19-18-33-35-36/h7-15,17-19H,6,16,20-21H2,1-5H3,(H,32,37).

What are the key properties of tert-butyl N-[3-[4-[2-[4-[[2-(triazol-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate?

tert-butyl N-[3-[4-[2-[4-[[2-(triazol-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate has a molecular weight of 544.66 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[2-[4-[[2-(triazol-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate is sourced from PubChem (CID 167437241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).