ethyl (7S)-5-(diphenylphosphorylmethyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C28H27N4O3P — CID 136698478

About ethyl (7S)-5-(diphenylphosphorylmethyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7S)-5-(diphenylphosphorylmethyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136698478) has the molecular formula C28H27N4O3P and a molecular weight of 498.52 g/mol. Its IUPAC name is ethyl (7S)-5-(diphenylphosphorylmethyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (7S)-5-(diphenylphosphorylmethyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 136698478
• Molecular Formula: C28H27N4O3P
• Molecular Weight: 498.52 g/mol
• Exact Mass: 498.18
• IUPAC Name: ethyl (7S)-5-(diphenylphosphorylmethyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(CP(=O)(c2ccccc2)c2ccccc2)Nc2ncnn2[C@H]1c1ccc(C)cc1
• InChI: InChI=1S/C28H27N4O3P/c1-3-35-27(33)25-24(18-36(34,22-10-6-4-7-11-22)23-12-8-5-9-13-23)31-28-29-19-30-32(28)26(25)21-16-14-20(2)15-17-21/h4-17,19,26H,3,18H2,1-2H3,(H,29,30,31)/t26-/m0/s1
• InChIKey: VGVZFBDLZDEIKU-SANMLTNESA-N
• XLogP: 4.43
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.52
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-5-(diphenylphosphorylmethyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (7S)-5-(diphenylphosphorylmethyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136698478) is ethyl (7S)-5-(diphenylphosphorylmethyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (7S)-5-(diphenylphosphorylmethyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (7S)-5-(diphenylphosphorylmethyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(CP(=O)(c2ccccc2)c2ccccc2)Nc2ncnn2[C@H]1c1ccc(C)cc1.

What is the InChIKey of ethyl (7S)-5-(diphenylphosphorylmethyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is VGVZFBDLZDEIKU-SANMLTNESA-N. The full InChI is InChI=1S/C28H27N4O3P/c1-3-35-27(33)25-24(18-36(34,22-10-6-4-7-11-22)23-12-8-5-9-13-23)31-28-29-19-30-32(28)26(25)21-16-14-20(2)15-17-21/h4-17,19,26H,3,18H2,1-2H3,(H,29,30,31)/t26-/m0/s1.

What are the key properties of ethyl (7S)-5-(diphenylphosphorylmethyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

ethyl (7S)-5-(diphenylphosphorylmethyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 498.52 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7S)-5-(diphenylphosphorylmethyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136698478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).