methyl 3-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate

C22H19N3O4 — CID 45234496

About methyl 3-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate

methyl 3-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate (PubChem CID 45234496) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is methyl 3-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate
• PubChem CID: 45234496
• Molecular Formula: C22H19N3O4
• Molecular Weight: 389.41 g/mol
• Exact Mass: 389.14
• IUPAC Name: methyl 3-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate
• SMILES: COC(=O)c1cccc(C(=O)NCC2Cc3cccc(-c4cncnc4)c3O2)c1
• InChI: InChI=1S/C22H19N3O4/c1-28-22(27)16-6-2-5-15(8-16)21(26)25-12-18-9-14-4-3-7-19(20(14)29-18)17-10-23-13-24-11-17/h2-8,10-11,13,18H,9,12H2,1H3,(H,25,26)
• InChIKey: RCGDXSZSRNBVEA-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 90.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.41
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate?

The IUPAC name of methyl 3-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate (CID 45234496) is methyl 3-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate.

What is the SMILES notation for methyl 3-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate?

The canonical SMILES for methyl 3-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate is COC(=O)c1cccc(C(=O)NCC2Cc3cccc(-c4cncnc4)c3O2)c1.

What is the InChIKey of methyl 3-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate?

The InChIKey is RCGDXSZSRNBVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-28-22(27)16-6-2-5-15(8-16)21(26)25-12-18-9-14-4-3-7-19(20(14)29-18)17-10-23-13-24-11-17/h2-8,10-11,13,18H,9,12H2,1H3,(H,25,26).

What are the key properties of methyl 3-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate?

methyl 3-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate has a molecular weight of 389.41 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate is sourced from PubChem (CID 45234496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).