1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-(hydroxymethyl)morpholin-2-yl]pyrimidine-2,4-dione

C37H43N3O7 — CID 156647136

About 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-(hydroxymethyl)morpholin-2-yl]pyrimidine-2,4-dione

1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-(hydroxymethyl)morpholin-2-yl]pyrimidine-2,4-dione (PubChem CID 156647136) has the molecular formula C37H43N3O7 and a molecular weight of 641.77 g/mol. Its IUPAC name is 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-(hydroxymethyl)morpholin-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-(hydroxymethyl)morpholin-2-yl]pyrimidine-2,4-dione
• PubChem CID: 156647136
• Molecular Formula: C37H43N3O7
• Molecular Weight: 641.77 g/mol
• Exact Mass: 641.31
• IUPAC Name: 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-(hydroxymethyl)morpholin-2-yl]pyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@@]2(CO)CN(C3CCCCC3)C[C@H](n3ccc(=O)[nH]c3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C37H43N3O7/c1-44-31-17-13-28(14-18-31)37(27-9-5-3-6-10-27,29-15-19-32(45-2)20-16-29)46-26-36(25-41)24-39(30-11-7-4-8-12-30)23-34(47-36)40-22-21-33(42)38-35(40)43/h3,5-6,9-10,13-22,30,34,41H,4,7-8,11-12,23-26H2,1-2H3,(H,38,42,43)/t34-,36+/m1/s1
• InChIKey: OIWSTABWEZJXRN-VHFKIGOXSA-N
• XLogP: 4.46
• TPSA: 115.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.77
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-(hydroxymethyl)morpholin-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-(hydroxymethyl)morpholin-2-yl]pyrimidine-2,4-dione (CID 156647136) is 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-(hydroxymethyl)morpholin-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-(hydroxymethyl)morpholin-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-(hydroxymethyl)morpholin-2-yl]pyrimidine-2,4-dione is COc1ccc(C(OC[C@@]2(CO)CN(C3CCCCC3)C[C@H](n3ccc(=O)[nH]c3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-(hydroxymethyl)morpholin-2-yl]pyrimidine-2,4-dione?

The InChIKey is OIWSTABWEZJXRN-VHFKIGOXSA-N. The full InChI is InChI=1S/C37H43N3O7/c1-44-31-17-13-28(14-18-31)37(27-9-5-3-6-10-27,29-15-19-32(45-2)20-16-29)46-26-36(25-41)24-39(30-11-7-4-8-12-30)23-34(47-36)40-22-21-33(42)38-35(40)43/h3,5-6,9-10,13-22,30,34,41H,4,7-8,11-12,23-26H2,1-2H3,(H,38,42,43)/t34-,36+/m1/s1.

What are the key properties of 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-(hydroxymethyl)morpholin-2-yl]pyrimidine-2,4-dione?

1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-(hydroxymethyl)morpholin-2-yl]pyrimidine-2,4-dione has a molecular weight of 641.77 g/mol, XLogP of 4.46, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-(hydroxymethyl)morpholin-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 156647136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).