[3-[[4-methyl-2-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]phenyl]methanol

C32H34N6O2 — CID 67802146

About [3-[[4-methyl-2-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]phenyl]methanol

[3-[[4-methyl-2-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]phenyl]methanol (PubChem CID 67802146) has the molecular formula C32H34N6O2 and a molecular weight of 534.66 g/mol. Its IUPAC name is [3-[[4-methyl-2-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]phenyl]methanol.

Molecular Properties

• Compound Name: [3-[[4-methyl-2-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]phenyl]methanol
• PubChem CID: 67802146
• Molecular Formula: C32H34N6O2
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.27
• IUPAC Name: [3-[[4-methyl-2-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]phenyl]methanol
• SMILES: CCCCCc1nc(C)c(Cc2cccc(CO)c2)c(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
• InChI: InChI=1S/C32H34N6O2/c1-3-4-5-13-30-33-22(2)29(19-24-9-8-10-25(18-24)20-39)32(34-30)40-21-23-14-16-26(17-15-23)27-11-6-7-12-28(27)31-35-37-38-36-31/h6-12,14-18,39H,3-5,13,19-21H2,1-2H3,(H,35,36,37,38)
• InChIKey: ZSMJDPZEHMNTIO-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 109.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[4-methyl-2-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]phenyl]methanol?

The IUPAC name of [3-[[4-methyl-2-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]phenyl]methanol (CID 67802146) is [3-[[4-methyl-2-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]phenyl]methanol.

What is the SMILES notation for [3-[[4-methyl-2-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]phenyl]methanol?

The canonical SMILES for [3-[[4-methyl-2-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]phenyl]methanol is CCCCCc1nc(C)c(Cc2cccc(CO)c2)c(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1.

What is the InChIKey of [3-[[4-methyl-2-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]phenyl]methanol?

The InChIKey is ZSMJDPZEHMNTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O2/c1-3-4-5-13-30-33-22(2)29(19-24-9-8-10-25(18-24)20-39)32(34-30)40-21-23-14-16-26(17-15-23)27-11-6-7-12-28(27)31-35-37-38-36-31/h6-12,14-18,39H,3-5,13,19-21H2,1-2H3,(H,35,36,37,38).

What are the key properties of [3-[[4-methyl-2-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]phenyl]methanol?

[3-[[4-methyl-2-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]phenyl]methanol has a molecular weight of 534.66 g/mol, XLogP of 6.03, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-methyl-2-pentyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]phenyl]methanol is sourced from PubChem (CID 67802146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).