1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione

C47H65N3O7Si — CID 155681113

About 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 155681113) has the molecular formula C47H65N3O7Si and a molecular weight of 812.14 g/mol. Its IUPAC name is 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 155681113
• Molecular Formula: C47H65N3O7Si
• Molecular Weight: 812.14 g/mol
• Exact Mass: 811.46
• IUPAC Name: 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@]2(CO[Si](C(C)C)(C(C)C)C(C)C)CN(C3CCCCC3)C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C47H65N3O7Si/c1-33(2)58(34(3)4,35(5)6)56-32-46(30-49(40-18-14-11-15-19-40)29-43(57-46)50-28-36(7)44(51)48-45(50)52)31-55-47(37-16-12-10-13-17-37,38-20-24-41(53-8)25-21-38)39-22-26-42(54-9)27-23-39/h10,12-13,16-17,20-28,33-35,40,43H,11,14-15,18-19,29-32H2,1-9H3,(H,48,51,52)/t43-,46+/m1/s1
• InChIKey: JJPYXLYZDKVOGY-RKHFOVIHSA-N
• XLogP: 8.97
• TPSA: 104.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.14
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione (CID 155681113) is 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(OC[C@]2(CO[Si](C(C)C)(C(C)C)C(C)C)CN(C3CCCCC3)C[C@H](n3cc(C)c(=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-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is JJPYXLYZDKVOGY-RKHFOVIHSA-N. The full InChI is InChI=1S/C47H65N3O7Si/c1-33(2)58(34(3)4,35(5)6)56-32-46(30-49(40-18-14-11-15-19-40)29-43(57-46)50-28-36(7)44(51)48-45(50)52)31-55-47(37-16-12-10-13-17-37,38-20-24-41(53-8)25-21-38)39-22-26-42(54-9)27-23-39/h10,12-13,16-17,20-28,33-35,40,43H,11,14-15,18-19,29-32H2,1-9H3,(H,48,51,52)/t43-,46+/m1/s1.

What are the key properties of 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 812.14 g/mol, XLogP of 8.97, 16 rotatable bonds, 1 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-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 155681113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).