propan-2-yl 7-(2-ethoxynaphthalen-1-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C22H24N4O3 — CID 135610639

About propan-2-yl 7-(2-ethoxynaphthalen-1-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propan-2-yl 7-(2-ethoxynaphthalen-1-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135610639) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is propan-2-yl 7-(2-ethoxynaphthalen-1-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 7-(2-ethoxynaphthalen-1-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135610639
• Molecular Formula: C22H24N4O3
• Molecular Weight: 392.46 g/mol
• Exact Mass: 392.18
• IUPAC Name: propan-2-yl 7-(2-ethoxynaphthalen-1-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccc2ccccc2c1C1C(C(=O)OC(C)C)=C(C)Nc2ncnn21
• InChI: InChI=1S/C22H24N4O3/c1-5-28-17-11-10-15-8-6-7-9-16(15)19(17)20-18(21(27)29-13(2)3)14(4)25-22-23-12-24-26(20)22/h6-13,20H,5H2,1-4H3,(H,23,24,25)
• InChIKey: JBRYDIVNJJIUCH-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.46
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 7-(2-ethoxynaphthalen-1-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135610639) is propan-2-yl 7-(2-ethoxynaphthalen-1-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 7-(2-ethoxynaphthalen-1-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1ccc2ccccc2c1C1C(C(=O)OC(C)C)=C(C)Nc2ncnn21.

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

The InChIKey is JBRYDIVNJJIUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-5-28-17-11-10-15-8-6-7-9-16(15)19(17)20-18(21(27)29-13(2)3)14(4)25-22-23-12-24-26(20)22/h6-13,20H,5H2,1-4H3,(H,23,24,25).

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

propan-2-yl 7-(2-ethoxynaphthalen-1-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 7-(2-ethoxynaphthalen-1-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135610639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).