5-methyl-1-[(1R)-1-[(2S)-1-trityloxybut-3-en-2-yl]oxyprop-2-enyl]pyrimidine-2,4-dione

C31H30N2O4 — CID 11454727

About 5-methyl-1-[(1R)-1-[(2S)-1-trityloxybut-3-en-2-yl]oxyprop-2-enyl]pyrimidine-2,4-dione

5-methyl-1-[(1R)-1-[(2S)-1-trityloxybut-3-en-2-yl]oxyprop-2-enyl]pyrimidine-2,4-dione (PubChem CID 11454727) has the molecular formula C31H30N2O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is 5-methyl-1-[(1R)-1-[(2S)-1-trityloxybut-3-en-2-yl]oxyprop-2-enyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-methyl-1-[(1R)-1-[(2S)-1-trityloxybut-3-en-2-yl]oxyprop-2-enyl]pyrimidine-2,4-dione
• PubChem CID: 11454727
• Molecular Formula: C31H30N2O4
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.22
• IUPAC Name: 5-methyl-1-[(1R)-1-[(2S)-1-trityloxybut-3-en-2-yl]oxyprop-2-enyl]pyrimidine-2,4-dione
• SMILES: C=C[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[C@H](C=C)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C31H30N2O4/c1-4-27(37-28(5-2)33-21-23(3)29(34)32-30(33)35)22-36-31(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h4-21,27-28H,1-2,22H2,3H3,(H,32,34,35)/t27-,28+/m0/s1
• InChIKey: NYEMDZFKHCJRGX-WUFINQPMSA-N
• XLogP: 5.11
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(1R)-1-[(2S)-1-trityloxybut-3-en-2-yl]oxyprop-2-enyl]pyrimidine-2,4-dione?

The IUPAC name of 5-methyl-1-[(1R)-1-[(2S)-1-trityloxybut-3-en-2-yl]oxyprop-2-enyl]pyrimidine-2,4-dione (CID 11454727) is 5-methyl-1-[(1R)-1-[(2S)-1-trityloxybut-3-en-2-yl]oxyprop-2-enyl]pyrimidine-2,4-dione.

What is the SMILES notation for 5-methyl-1-[(1R)-1-[(2S)-1-trityloxybut-3-en-2-yl]oxyprop-2-enyl]pyrimidine-2,4-dione?

The canonical SMILES for 5-methyl-1-[(1R)-1-[(2S)-1-trityloxybut-3-en-2-yl]oxyprop-2-enyl]pyrimidine-2,4-dione is C=C[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[C@H](C=C)n1cc(C)c(=O)[nH]c1=O.

What is the InChIKey of 5-methyl-1-[(1R)-1-[(2S)-1-trityloxybut-3-en-2-yl]oxyprop-2-enyl]pyrimidine-2,4-dione?

The InChIKey is NYEMDZFKHCJRGX-WUFINQPMSA-N. The full InChI is InChI=1S/C31H30N2O4/c1-4-27(37-28(5-2)33-21-23(3)29(34)32-30(33)35)22-36-31(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h4-21,27-28H,1-2,22H2,3H3,(H,32,34,35)/t27-,28+/m0/s1.

What are the key properties of 5-methyl-1-[(1R)-1-[(2S)-1-trityloxybut-3-en-2-yl]oxyprop-2-enyl]pyrimidine-2,4-dione?

5-methyl-1-[(1R)-1-[(2S)-1-trityloxybut-3-en-2-yl]oxyprop-2-enyl]pyrimidine-2,4-dione has a molecular weight of 494.59 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-1-[(1R)-1-[(2S)-1-trityloxybut-3-en-2-yl]oxyprop-2-enyl]pyrimidine-2,4-dione is sourced from PubChem (CID 11454727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).