3-[6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-yl]oxypropyl acetate

C28H32N6O3 — CID 159152467

About 3-[6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-yl]oxypropyl acetate

3-[6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-yl]oxypropyl acetate (PubChem CID 159152467) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 3-[6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-yl]oxypropyl acetate.

Molecular Properties

• Compound Name: 3-[6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-yl]oxypropyl acetate
• PubChem CID: 159152467
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: 3-[6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-yl]oxypropyl acetate
• SMILES: CCCCc1nc(C)nc(OCCCOC(C)=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C28H32N6O3/c1-4-5-11-26-25(28(30-19(2)29-26)37-17-8-16-36-20(3)35)18-21-12-14-22(15-13-21)23-9-6-7-10-24(23)27-31-33-34-32-27/h6-7,9-10,12-15H,4-5,8,11,16-18H2,1-3H3,(H,31,32,33,34)
• InChIKey: KJMAWZCJZCKXSL-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 115.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-yl]oxypropyl acetate?

The IUPAC name of 3-[6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-yl]oxypropyl acetate (CID 159152467) is 3-[6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-yl]oxypropyl acetate.

What is the SMILES notation for 3-[6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-yl]oxypropyl acetate?

The canonical SMILES for 3-[6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-yl]oxypropyl acetate is CCCCc1nc(C)nc(OCCCOC(C)=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 3-[6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-yl]oxypropyl acetate?

The InChIKey is KJMAWZCJZCKXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-4-5-11-26-25(28(30-19(2)29-26)37-17-8-16-36-20(3)35)18-21-12-14-22(15-13-21)23-9-6-7-10-24(23)27-31-33-34-32-27/h6-7,9-10,12-15H,4-5,8,11,16-18H2,1-3H3,(H,31,32,33,34).

What are the key properties of 3-[6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-yl]oxypropyl acetate?

3-[6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-yl]oxypropyl acetate has a molecular weight of 500.60 g/mol, XLogP of 4.90, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-yl]oxypropyl acetate is sourced from PubChem (CID 159152467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).