[5-[5-(3-hydroxypropyl)-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

C48H47N3O8 — CID 156564576

About [5-[5-(3-hydroxypropyl)-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

[5-[5-(3-hydroxypropyl)-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 156564576) has the molecular formula C48H47N3O8 and a molecular weight of 793.92 g/mol. Its IUPAC name is [5-[5-(3-hydroxypropyl)-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

• Compound Name: [5-[5-(3-hydroxypropyl)-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
• PubChem CID: 156564576
• Molecular Formula: C48H47N3O8
• Molecular Weight: 793.92 g/mol
• Exact Mass: 793.34
• IUPAC Name: [5-[5-(3-hydroxypropyl)-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
• SMILES: COc1ccc(C(Nc2nc(=O)n(C3CC(OC(=O)c4ccc(C)cc4)C(COC(=O)c4ccc(C)cc4)O3)cc2CCCO)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C48H47N3O8/c1-32-16-20-34(21-17-32)45(53)57-31-42-41(59-46(54)35-22-18-33(2)19-23-35)29-43(58-42)51-30-36(11-10-28-52)44(49-47(51)55)50-48(37-12-6-4-7-13-37,38-14-8-5-9-15-38)39-24-26-40(56-3)27-25-39/h4-9,12-27,30,41-43,52H,10-11,28-29,31H2,1-3H3,(H,49,50,55)
• InChIKey: VTKDZNMJOMFUBM-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 138.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.92
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
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 [5-[5-(3-hydroxypropyl)-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

The IUPAC name of [5-[5-(3-hydroxypropyl)-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 156564576) is [5-[5-(3-hydroxypropyl)-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

What is the SMILES notation for [5-[5-(3-hydroxypropyl)-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

The canonical SMILES for [5-[5-(3-hydroxypropyl)-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is COc1ccc(C(Nc2nc(=O)n(C3CC(OC(=O)c4ccc(C)cc4)C(COC(=O)c4ccc(C)cc4)O3)cc2CCCO)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [5-[5-(3-hydroxypropyl)-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

The InChIKey is VTKDZNMJOMFUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47N3O8/c1-32-16-20-34(21-17-32)45(53)57-31-42-41(59-46(54)35-22-18-33(2)19-23-35)29-43(58-42)51-30-36(11-10-28-52)44(49-47(51)55)50-48(37-12-6-4-7-13-37,38-14-8-5-9-15-38)39-24-26-40(56-3)27-25-39/h4-9,12-27,30,41-43,52H,10-11,28-29,31H2,1-3H3,(H,49,50,55).

What are the key properties of [5-[5-(3-hydroxypropyl)-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

[5-[5-(3-hydroxypropyl)-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 793.92 g/mol, XLogP of 7.57, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-(3-hydroxypropyl)-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 156564576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).