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

C20H20N4O2 — CID 3580682

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

propan-2-yl 5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 3580682) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is propan-2-yl 5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 3580682
• Molecular Formula: C20H20N4O2
• Molecular Weight: 348.41 g/mol
• Exact Mass: 348.16
• IUPAC Name: propan-2-yl 5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2cccc3ccccc23)n2ncnc2N1
• InChI: InChI=1S/C20H20N4O2/c1-12(2)26-19(25)17-13(3)23-20-21-11-22-24(20)18(17)16-10-6-8-14-7-4-5-9-15(14)16/h4-12,18H,1-3H3,(H,21,22,23)
• InChIKey: UMTZFIKDAQZTEJ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.41
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 3580682) is propan-2-yl 5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccc3ccccc23)n2ncnc2N1.

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

The InChIKey is UMTZFIKDAQZTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-12(2)26-19(25)17-13(3)23-20-21-11-22-24(20)18(17)16-10-6-8-14-7-4-5-9-15(14)16/h4-12,18H,1-3H3,(H,21,22,23).

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

propan-2-yl 5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 348.41 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3580682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).