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

C28H25FN4O4 — CID 137118266

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

methyl (7R)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 137118266) has the molecular formula C28H25FN4O4 and a molecular weight of 500.53 g/mol. Its IUPAC name is methyl (7R)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7R)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 137118266
• Molecular Formula: C28H25FN4O4
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.19
• IUPAC Name: methyl (7R)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc([C@@H]2C(C(=O)OC)=C(c3ccccc3)Nc3ncnn32)ccc1OCc1ccccc1F
• InChI: InChI=1S/C28H25FN4O4/c1-3-36-23-15-19(13-14-22(23)37-16-20-11-7-8-12-21(20)29)26-24(27(34)35-2)25(18-9-5-4-6-10-18)32-28-30-17-31-33(26)28/h4-15,17,26H,3,16H2,1-2H3,(H,30,31,32)/t26-/m1/s1
• InChIKey: RNZAEXDMIXNDLG-AREMUKBSSA-N
• XLogP: 4.99
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (7R)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 137118266) is methyl (7R)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (7R)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1cc([C@@H]2C(C(=O)OC)=C(c3ccccc3)Nc3ncnn32)ccc1OCc1ccccc1F.

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

The InChIKey is RNZAEXDMIXNDLG-AREMUKBSSA-N. The full InChI is InChI=1S/C28H25FN4O4/c1-3-36-23-15-19(13-14-22(23)37-16-20-11-7-8-12-21(20)29)26-24(27(34)35-2)25(18-9-5-4-6-10-18)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)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

methyl (7R)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 500.53 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7R)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137118266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).