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

C34H35N3O6 — CID 168820151

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

1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 168820151) has the molecular formula C34H35N3O6 and a molecular weight of 581.67 g/mol. Its IUPAC name is 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 168820151
• Molecular Formula: C34H35N3O6
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.25
• IUPAC Name: 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: C#CCN1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C1
• InChI: InChI=1S/C34H35N3O6/c1-5-19-36-21-30(43-31(22-36)37-20-24(2)32(38)35-33(37)39)23-42-34(25-9-7-6-8-10-25,26-11-15-28(40-3)16-12-26)27-13-17-29(41-4)18-14-27/h1,6-18,20,30-31H,19,21-23H2,2-4H3,(H,35,38,39)/t30-,31+/m0/s1
• InChIKey: MVBCVZLCHYMUDA-IOWSJCHKSA-N
• XLogP: 3.70
• TPSA: 95.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione (CID 168820151) is 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione is C#CCN1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C1.

What is the InChIKey of 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is MVBCVZLCHYMUDA-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H35N3O6/c1-5-19-36-21-30(43-31(22-36)37-20-24(2)32(38)35-33(37)39)23-42-34(25-9-7-6-8-10-25,26-11-15-28(40-3)16-12-26)27-13-17-29(41-4)18-14-27/h1,6-18,20,30-31H,19,21-23H2,2-4H3,(H,35,38,39)/t30-,31+/m0/s1.

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

1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 581.67 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 168820151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).