tert-butyl 2-(1-oxo-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C20H21N3O4 — CID 122620225

About tert-butyl 2-(1-oxo-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 2-(1-oxo-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 122620225) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is tert-butyl 2-(1-oxo-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(1-oxo-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
• PubChem CID: 122620225
• Molecular Formula: C20H21N3O4
• Molecular Weight: 367.41 g/mol
• Exact Mass: 367.15
• IUPAC Name: tert-butyl 2-(1-oxo-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2nc(-c3ccc4c(c3)COC4=O)ncc2C1
• InChI: InChI=1S/C20H21N3O4/c1-20(2,3)27-19(25)23-7-6-16-14(10-23)9-21-17(22-16)12-4-5-15-13(8-12)11-26-18(15)24/h4-5,8-9H,6-7,10-11H2,1-3H3
• InChIKey: LDJHDSCZJSKNGK-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 81.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.41
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-oxo-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The IUPAC name of tert-butyl 2-(1-oxo-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 122620225) is tert-butyl 2-(1-oxo-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for tert-butyl 2-(1-oxo-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for tert-butyl 2-(1-oxo-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(-c3ccc4c(c3)COC4=O)ncc2C1.

What is the InChIKey of tert-butyl 2-(1-oxo-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The InChIKey is LDJHDSCZJSKNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-20(2,3)27-19(25)23-7-6-16-14(10-23)9-21-17(22-16)12-4-5-15-13(8-12)11-26-18(15)24/h4-5,8-9H,6-7,10-11H2,1-3H3.

What are the key properties of tert-butyl 2-(1-oxo-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

tert-butyl 2-(1-oxo-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(1-oxo-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 122620225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).