ethyl (7R)-7-(4-ethylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C22H22N4O2 — CID 1258845

About ethyl (7R)-7-(4-ethylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7R)-7-(4-ethylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 1258845) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is ethyl (7R)-7-(4-ethylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (7R)-7-(4-ethylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 1258845
• Molecular Formula: C22H22N4O2
• Molecular Weight: 374.44 g/mol
• Exact Mass: 374.17
• IUPAC Name: ethyl (7R)-7-(4-ethylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@@H]1c1ccc(CC)cc1
• InChI: InChI=1S/C22H22N4O2/c1-3-15-10-12-17(13-11-15)20-18(21(27)28-4-2)19(16-8-6-5-7-9-16)25-22-23-14-24-26(20)22/h5-14,20H,3-4H2,1-2H3,(H,23,24,25)/t20-/m1/s1
• InChIKey: UYBLFZLMIKIEIU-HXUWFJFHSA-N
• XLogP: 3.83
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.44
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (7R)-7-(4-ethylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 1258845) is ethyl (7R)-7-(4-ethylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

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

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

The InChIKey is UYBLFZLMIKIEIU-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-3-15-10-12-17(13-11-15)20-18(21(27)28-4-2)19(16-8-6-5-7-9-16)25-22-23-14-24-26(20)22/h5-14,20H,3-4H2,1-2H3,(H,23,24,25)/t20-/m1/s1.

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

ethyl (7R)-7-(4-ethylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7R)-7-(4-ethylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1258845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).