1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione

C35H41N3O7 — CID 155681132

About 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 155681132) has the molecular formula C35H41N3O7 and a molecular weight of 615.73 g/mol. Its IUPAC name is 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 155681132
• Molecular Formula: C35H41N3O7
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.29
• IUPAC Name: 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@@]2(CO)CN(C(C)C)C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C35H41N3O7/c1-24(2)37-20-31(38-19-25(3)32(40)36-33(38)41)45-34(21-37,22-39)23-44-35(26-9-7-6-8-10-26,27-11-15-29(42-4)16-12-27)28-13-17-30(43-5)18-14-28/h6-19,24,31,39H,20-23H2,1-5H3,(H,36,40,41)/t31-,34+/m1/s1
• InChIKey: DSSWDTGGHMZAFI-FJQKOURKSA-N
• XLogP: 3.84
• TPSA: 115.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	3.84
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]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione (CID 155681132) is 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(OC[C@@]2(CO)CN(C(C)C)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]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is DSSWDTGGHMZAFI-FJQKOURKSA-N. The full InChI is InChI=1S/C35H41N3O7/c1-24(2)37-20-31(38-19-25(3)32(40)36-33(38)41)45-34(21-37,22-39)23-44-35(26-9-7-6-8-10-26,27-11-15-29(42-4)16-12-27)28-13-17-30(43-5)18-14-28/h6-19,24,31,39H,20-23H2,1-5H3,(H,36,40,41)/t31-,34+/m1/s1.

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

1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 615.73 g/mol, XLogP of 3.84, 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]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 155681132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).