1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-methyloxolan-2-yl]-5-methyl-3-(4-methylpiperazin-1-yl)pyrimidine-2,4-dione

C37H44N4O7 — CID 91102843

About 1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-methyloxolan-2-yl]-5-methyl-3-(4-methylpiperazin-1-yl)pyrimidine-2,4-dione

1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-methyloxolan-2-yl]-5-methyl-3-(4-methylpiperazin-1-yl)pyrimidine-2,4-dione (PubChem CID 91102843) has the molecular formula C37H44N4O7 and a molecular weight of 656.78 g/mol. Its IUPAC name is 1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-methyloxolan-2-yl]-5-methyl-3-(4-methylpiperazin-1-yl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-methyloxolan-2-yl]-5-methyl-3-(4-methylpiperazin-1-yl)pyrimidine-2,4-dione
• PubChem CID: 91102843
• Molecular Formula: C37H44N4O7
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.32
• IUPAC Name: 1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-methyloxolan-2-yl]-5-methyl-3-(4-methylpiperazin-1-yl)pyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@@]2(C)O[C@@H](n3cc(C)c(=O)n(N4CCN(C)CC4)c3=O)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C37H44N4O7/c1-26-24-40(35(44)41(34(26)43)39-21-19-38(3)20-22-39)33-23-32(42)36(2,48-33)25-47-37(27-9-7-6-8-10-27,28-11-15-30(45-4)16-12-28)29-13-17-31(46-5)18-14-29/h6-18,24,32-33,42H,19-23,25H2,1-5H3/t32?,33-,36-/m1/s1
• InChIKey: NYUJOPBXGMVMRN-YPGXKMHYSA-N
• XLogP: 3.27
• TPSA: 107.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-methyloxolan-2-yl]-5-methyl-3-(4-methylpiperazin-1-yl)pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-methyloxolan-2-yl]-5-methyl-3-(4-methylpiperazin-1-yl)pyrimidine-2,4-dione (CID 91102843) is 1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-methyloxolan-2-yl]-5-methyl-3-(4-methylpiperazin-1-yl)pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-methyloxolan-2-yl]-5-methyl-3-(4-methylpiperazin-1-yl)pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-methyloxolan-2-yl]-5-methyl-3-(4-methylpiperazin-1-yl)pyrimidine-2,4-dione is COc1ccc(C(OC[C@@]2(C)O[C@@H](n3cc(C)c(=O)n(N4CCN(C)CC4)c3=O)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-methyloxolan-2-yl]-5-methyl-3-(4-methylpiperazin-1-yl)pyrimidine-2,4-dione?

The InChIKey is NYUJOPBXGMVMRN-YPGXKMHYSA-N. The full InChI is InChI=1S/C37H44N4O7/c1-26-24-40(35(44)41(34(26)43)39-21-19-38(3)20-22-39)33-23-32(42)36(2,48-33)25-47-37(27-9-7-6-8-10-27,28-11-15-30(45-4)16-12-28)29-13-17-31(46-5)18-14-29/h6-18,24,32-33,42H,19-23,25H2,1-5H3/t32?,33-,36-/m1/s1.

What are the key properties of 1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-methyloxolan-2-yl]-5-methyl-3-(4-methylpiperazin-1-yl)pyrimidine-2,4-dione?

1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-methyloxolan-2-yl]-5-methyl-3-(4-methylpiperazin-1-yl)pyrimidine-2,4-dione has a molecular weight of 656.78 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-methyloxolan-2-yl]-5-methyl-3-(4-methylpiperazin-1-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 91102843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).