3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one

C31H34N2O6 — CID 4182704

About 3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one

3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one (PubChem CID 4182704) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is 3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one.

Molecular Properties

• Compound Name: 3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one
• PubChem CID: 4182704
• Molecular Formula: C31H34N2O6
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.24
• IUPAC Name: 3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one
• SMILES: COc1ccc(C(OCC2CCC(N3C=C(C)C(=O)NC3O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C31H34N2O6/c1-21-19-33(30(35)32-29(21)34)28-18-17-27(39-28)20-38-31(22-7-5-4-6-8-22,23-9-13-25(36-2)14-10-23)24-11-15-26(37-3)16-12-24/h4-16,19,27-28,30,35H,17-18,20H2,1-3H3,(H,32,34)
• InChIKey: JIMHLKLLMBWWMY-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 89.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one?

The IUPAC name of 3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one (CID 4182704) is 3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one.

What is the SMILES notation for 3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one?

The canonical SMILES for 3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one is COc1ccc(C(OCC2CCC(N3C=C(C)C(=O)NC3O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one?

The InChIKey is JIMHLKLLMBWWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-21-19-33(30(35)32-29(21)34)28-18-17-27(39-28)20-38-31(22-7-5-4-6-8-22,23-9-13-25(36-2)14-10-23)24-11-15-26(37-3)16-12-24/h4-16,19,27-28,30,35H,17-18,20H2,1-3H3,(H,32,34).

What are the key properties of 3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one?

3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one has a molecular weight of 530.62 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one is sourced from PubChem (CID 4182704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).