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

C17H20N4O4 — CID 136676091

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

methyl (7R)-7-(2,4-dimethoxyphenyl)-5-ethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136676091) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is methyl (7R)-7-(2,4-dimethoxyphenyl)-5-ethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7R)-7-(2,4-dimethoxyphenyl)-5-ethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 136676091
• Molecular Formula: C17H20N4O4
• Molecular Weight: 344.37 g/mol
• Exact Mass: 344.15
• IUPAC Name: methyl (7R)-7-(2,4-dimethoxyphenyl)-5-ethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2ccc(OC)cc2OC)n2ncnc2N1
• InChI: InChI=1S/C17H20N4O4/c1-5-12-14(16(22)25-4)15(21-17(20-12)18-9-19-21)11-7-6-10(23-2)8-13(11)24-3/h6-9,15H,5H2,1-4H3,(H,18,19,20)/t15-/m1/s1
• InChIKey: VWTMOBSGKRXUSM-OAHLLOKOSA-N
• XLogP: 2.15
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.37
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (7R)-7-(2,4-dimethoxyphenyl)-5-ethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136676091) is methyl (7R)-7-(2,4-dimethoxyphenyl)-5-ethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (7R)-7-(2,4-dimethoxyphenyl)-5-ethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccc(OC)cc2OC)n2ncnc2N1.

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

The InChIKey is VWTMOBSGKRXUSM-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-5-12-14(16(22)25-4)15(21-17(20-12)18-9-19-21)11-7-6-10(23-2)8-13(11)24-3/h6-9,15H,5H2,1-4H3,(H,18,19,20)/t15-/m1/s1.

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

methyl (7R)-7-(2,4-dimethoxyphenyl)-5-ethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7R)-7-(2,4-dimethoxyphenyl)-5-ethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136676091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).