Ethyl 7-(2,4-dimethoxyphenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C₂₂H₂₃N₅O₄ — CID 135610371

About Ethyl 7-(2,4-dimethoxyphenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Ethyl 7-(2,4-dimethoxyphenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135610371) has the molecular formula C₂₂H₂₃N₅O₄ and a molecular weight of 421.46 g/mol. Its IUPAC name is ethyl 7-(2,4-dimethoxyphenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: Ethyl 7-(2,4-dimethoxyphenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135610371
• Molecular Formula: C₂₂H₂₃N₅O₄
• Molecular Weight: 421.46 g/mol
• Exact Mass: 421.18
• IUPAC Name: ethyl 7-(2,4-dimethoxyphenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(-c3cccnc3)nn2C1c1ccc(OC)cc1OC
• InChI: InChI=1S/C22H23N5O4/c1-5-31-21(28)18-13(2)24-22-25-20(14-7-6-10-23-12-14)26-27(22)19(18)16-9-8-15(29-3)11-17(16)30-4/h6-12,19H,5H2,1-4H3,(H,24,25,26)
• InChIKey: OVGBBKUXMHCYOH-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 100.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.46
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of Ethyl 7-(2,4-dimethoxyphenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of Ethyl 7-(2,4-dimethoxyphenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135610371) is ethyl 7-(2,4-dimethoxyphenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for Ethyl 7-(2,4-dimethoxyphenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for Ethyl 7-(2,4-dimethoxyphenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(-c3cccnc3)nn2C1c1ccc(OC)cc1OC.

What is the InChIKey of Ethyl 7-(2,4-dimethoxyphenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is OVGBBKUXMHCYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-5-31-21(28)18-13(2)24-22-25-20(14-7-6-10-23-12-14)26-27(22)19(18)16-9-8-15(29-3)11-17(16)30-4/h6-12,19H,5H2,1-4H3,(H,24,25,26).

What are the key properties of Ethyl 7-(2,4-dimethoxyphenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

Ethyl 7-(2,4-dimethoxyphenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 421.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 7-(2,4-dimethoxyphenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135610371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135610371 — identifiers, structure, computed properties (public domain)

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