methyl (7R)-5-(4-chlorophenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C28H25ClN4O4 — CID 137118230

About methyl (7R)-5-(4-chlorophenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl (7R)-5-(4-chlorophenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 137118230) has the molecular formula C28H25ClN4O4 and a molecular weight of 516.99 g/mol. Its IUPAC name is methyl (7R)-5-(4-chlorophenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7R)-5-(4-chlorophenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 137118230
• Molecular Formula: C28H25ClN4O4
• Molecular Weight: 516.99 g/mol
• Exact Mass: 516.16
• IUPAC Name: methyl (7R)-5-(4-chlorophenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc([C@@H]2C(C(=O)OC)=C(c3ccc(Cl)cc3)Nc3ncnn32)ccc1OCc1ccccc1
• InChI: InChI=1S/C28H25ClN4O4/c1-3-36-23-15-20(11-14-22(23)37-16-18-7-5-4-6-8-18)26-24(27(34)35-2)25(19-9-12-21(29)13-10-19)32-28-30-17-31-33(26)28/h4-15,17,26H,3,16H2,1-2H3,(H,30,31,32)/t26-/m1/s1
• InChIKey: ZFNVWAICSJTKQY-AREMUKBSSA-N
• XLogP: 5.51
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.99
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (7R)-5-(4-chlorophenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (7R)-5-(4-chlorophenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 137118230) is methyl (7R)-5-(4-chlorophenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (7R)-5-(4-chlorophenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (7R)-5-(4-chlorophenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1cc([C@@H]2C(C(=O)OC)=C(c3ccc(Cl)cc3)Nc3ncnn32)ccc1OCc1ccccc1.

What is the InChIKey of methyl (7R)-5-(4-chlorophenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is ZFNVWAICSJTKQY-AREMUKBSSA-N. The full InChI is InChI=1S/C28H25ClN4O4/c1-3-36-23-15-20(11-14-22(23)37-16-18-7-5-4-6-8-18)26-24(27(34)35-2)25(19-9-12-21(29)13-10-19)32-28-30-17-31-33(26)28/h4-15,17,26H,3,16H2,1-2H3,(H,30,31,32)/t26-/m1/s1.

What are the key properties of methyl (7R)-5-(4-chlorophenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

methyl (7R)-5-(4-chlorophenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 516.99 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7R)-5-(4-chlorophenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137118230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).