[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C19H21N5O4 — CID 9408054

About [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 9408054) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
• PubChem CID: 9408054
• Molecular Formula: C19H21N5O4
• Molecular Weight: 383.41 g/mol
• Exact Mass: 383.16
• IUPAC Name: [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
• SMILES: COc1ccc(CCNC(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc1
• InChI: InChI=1S/C19H21N5O4/c1-12-10-13(2)24-19(21-12)22-17(23-24)18(26)28-11-16(25)20-9-8-14-4-6-15(27-3)7-5-14/h4-7,10H,8-9,11H2,1-3H3,(H,20,25)
• InChIKey: IHGVWRGPBSICBJ-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.41
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

The IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 9408054) is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

What is the SMILES notation for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

The canonical SMILES for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COc1ccc(CCNC(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc1.

What is the InChIKey of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

The InChIKey is IHGVWRGPBSICBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-12-10-13(2)24-19(21-12)22-17(23-24)18(26)28-11-16(25)20-9-8-14-4-6-15(27-3)7-5-14/h4-7,10H,8-9,11H2,1-3H3,(H,20,25).

What are the key properties of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 383.41 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 9408054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).