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

C32H34N6O2 — CID 67801817

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

5-[[3-(hydroxymethyl)phenyl]methyl]-6-methyl-2-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (PubChem CID 67801817) has the molecular formula C32H34N6O2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 5-[[3-(hydroxymethyl)phenyl]methyl]-6-methyl-2-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-(hydroxymethyl)phenyl]methyl]-6-methyl-2-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
• PubChem CID: 67801817
• Molecular Formula: C32H34N6O2
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.27
• IUPAC Name: 5-[[3-(hydroxymethyl)phenyl]methyl]-6-methyl-2-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
• SMILES: CCCCCc1nc(C)c(Cc2cccc(CO)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C32H34N6O2/c1-3-4-5-13-30-33-22(2)29(19-24-9-8-10-25(18-24)21-39)32(40)38(30)20-23-14-16-26(17-15-23)27-11-6-7-12-28(27)31-34-36-37-35-31/h6-12,14-18,39H,3-5,13,19-21H2,1-2H3,(H,34,35,36,37)
• InChIKey: HTXNXEWIOGXAOD-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	5.26
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 5-[[3-(hydroxymethyl)phenyl]methyl]-6-methyl-2-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?

The IUPAC name of 5-[[3-(hydroxymethyl)phenyl]methyl]-6-methyl-2-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (CID 67801817) is 5-[[3-(hydroxymethyl)phenyl]methyl]-6-methyl-2-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.

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

The canonical SMILES for 5-[[3-(hydroxymethyl)phenyl]methyl]-6-methyl-2-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is CCCCCc1nc(C)c(Cc2cccc(CO)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is HTXNXEWIOGXAOD-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)21-39)32(40)38(30)20-23-14-16-26(17-15-23)27-11-6-7-12-28(27)31-34-36-37-35-31/h6-12,14-18,39H,3-5,13,19-21H2,1-2H3,(H,34,35,36,37).

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

5-[[3-(hydroxymethyl)phenyl]methyl]-6-methyl-2-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one has a molecular weight of 534.66 g/mol, XLogP of 5.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(hydroxymethyl)phenyl]methyl]-6-methyl-2-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 67801817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).