1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-naphthalen-2-ylurea

C41H38N4O7 — CID 163296358

About 1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-naphthalen-2-ylurea

1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-naphthalen-2-ylurea (PubChem CID 163296358) has the molecular formula C41H38N4O7 and a molecular weight of 698.78 g/mol. Its IUPAC name is 1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-naphthalen-2-ylurea.

Molecular Properties

• Compound Name: 1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-naphthalen-2-ylurea
• PubChem CID: 163296358
• Molecular Formula: C41H38N4O7
• Molecular Weight: 698.78 g/mol
• Exact Mass: 698.27
• IUPAC Name: 1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-naphthalen-2-ylurea
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)Nc4ccc5ccccc5c4)nc3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C41H38N4O7/c1-49-33-18-13-30(14-19-33)41(29-10-4-3-5-11-29,31-15-20-34(50-2)21-16-31)51-26-36-35(46)25-38(52-36)45-23-22-37(44-40(45)48)43-39(47)42-32-17-12-27-8-6-7-9-28(27)24-32/h3-24,35-36,38,46H,25-26H2,1-2H3,(H2,42,43,44,47,48)/t35-,36+,38+/m0/s1
• InChIKey: RMQYKGDTAXSQEY-QOZRZDGHSA-N
• XLogP: 6.71
• TPSA: 133.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.78
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
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-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-naphthalen-2-ylurea?

The IUPAC name of 1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-naphthalen-2-ylurea (CID 163296358) is 1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-naphthalen-2-ylurea.

What is the SMILES notation for 1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-naphthalen-2-ylurea?

The canonical SMILES for 1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-naphthalen-2-ylurea is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)Nc4ccc5ccccc5c4)nc3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-naphthalen-2-ylurea?

The InChIKey is RMQYKGDTAXSQEY-QOZRZDGHSA-N. The full InChI is InChI=1S/C41H38N4O7/c1-49-33-18-13-30(14-19-33)41(29-10-4-3-5-11-29,31-15-20-34(50-2)21-16-31)51-26-36-35(46)25-38(52-36)45-23-22-37(44-40(45)48)43-39(47)42-32-17-12-27-8-6-7-9-28(27)24-32/h3-24,35-36,38,46H,25-26H2,1-2H3,(H2,42,43,44,47,48)/t35-,36+,38+/m0/s1.

What are the key properties of 1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-naphthalen-2-ylurea?

1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-naphthalen-2-ylurea has a molecular weight of 698.78 g/mol, XLogP of 6.71, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-3-naphthalen-2-ylurea is sourced from PubChem (CID 163296358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).