1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-[6-(dimethylamino)naphthalen-2-yl]pyrimidine-2,4-dione

C42H41N3O7 — CID 102403760

About 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-[6-(dimethylamino)naphthalen-2-yl]pyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-[6-(dimethylamino)naphthalen-2-yl]pyrimidine-2,4-dione (PubChem CID 102403760) has the molecular formula C42H41N3O7 and a molecular weight of 699.80 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-[6-(dimethylamino)naphthalen-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-[6-(dimethylamino)naphthalen-2-yl]pyrimidine-2,4-dione
• PubChem CID: 102403760
• Molecular Formula: C42H41N3O7
• Molecular Weight: 699.80 g/mol
• Exact Mass: 699.29
• IUPAC Name: 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-[6-(dimethylamino)naphthalen-2-yl]pyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(-c4ccc5cc(N(C)C)ccc5c4)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C42H41N3O7/c1-44(2)33-17-12-27-22-29(11-10-28(27)23-33)36-25-45(41(48)43-40(36)47)39-24-37(46)38(52-39)26-51-42(30-8-6-5-7-9-30,31-13-18-34(49-3)19-14-31)32-15-20-35(50-4)21-16-32/h5-23,25,37-39,46H,24,26H2,1-4H3,(H,43,47,48)/t37-,38+,39+/m0/s1
• InChIKey: WEKVUNORLQQEKT-LCKTVPPXSA-N
• XLogP: 6.10
• TPSA: 115.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.80
LogP ≤ 5	6.10
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,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-[6-(dimethylamino)naphthalen-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-[6-(dimethylamino)naphthalen-2-yl]pyrimidine-2,4-dione (CID 102403760) is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-[6-(dimethylamino)naphthalen-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-[6-(dimethylamino)naphthalen-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-[6-(dimethylamino)naphthalen-2-yl]pyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(-c4ccc5cc(N(C)C)ccc5c4)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-[6-(dimethylamino)naphthalen-2-yl]pyrimidine-2,4-dione?

The InChIKey is WEKVUNORLQQEKT-LCKTVPPXSA-N. The full InChI is InChI=1S/C42H41N3O7/c1-44(2)33-17-12-27-22-29(11-10-28(27)23-33)36-25-45(41(48)43-40(36)47)39-24-37(46)38(52-39)26-51-42(30-8-6-5-7-9-30,31-13-18-34(49-3)19-14-31)32-15-20-35(50-4)21-16-32/h5-23,25,37-39,46H,24,26H2,1-4H3,(H,43,47,48)/t37-,38+,39+/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-[6-(dimethylamino)naphthalen-2-yl]pyrimidine-2,4-dione?

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-[6-(dimethylamino)naphthalen-2-yl]pyrimidine-2,4-dione has a molecular weight of 699.80 g/mol, XLogP of 6.10, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-[6-(dimethylamino)naphthalen-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 102403760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).