methyl 2-[2-[(dimethylamino)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-5-yl]acetate

C28H32N6O3 — CID 67819653

About methyl 2-[2-[(dimethylamino)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-5-yl]acetate

methyl 2-[2-[(dimethylamino)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-5-yl]acetate (PubChem CID 67819653) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is methyl 2-[2-[(dimethylamino)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-5-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[(dimethylamino)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-5-yl]acetate
• PubChem CID: 67819653
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: methyl 2-[2-[(dimethylamino)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-5-yl]acetate
• SMILES: COC(=O)Cc1c(C)nc(CN(C)C)nc1N1CCOc2ccc(-c3ccc4nc(C)[nH]c4c3)cc2C1
• InChI: InChI=1S/C28H32N6O3/c1-17-22(14-27(35)36-5)28(32-26(29-17)16-33(3)4)34-10-11-37-25-9-7-19(12-21(25)15-34)20-6-8-23-24(13-20)31-18(2)30-23/h6-9,12-13H,10-11,14-16H2,1-5H3,(H,30,31)
• InChIKey: ZWXRGCWIYBRDPN-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 96.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(dimethylamino)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-5-yl]acetate?

The IUPAC name of methyl 2-[2-[(dimethylamino)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-5-yl]acetate (CID 67819653) is methyl 2-[2-[(dimethylamino)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-5-yl]acetate.

What is the SMILES notation for methyl 2-[2-[(dimethylamino)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-5-yl]acetate?

The canonical SMILES for methyl 2-[2-[(dimethylamino)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-5-yl]acetate is COC(=O)Cc1c(C)nc(CN(C)C)nc1N1CCOc2ccc(-c3ccc4nc(C)[nH]c4c3)cc2C1.

What is the InChIKey of methyl 2-[2-[(dimethylamino)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-5-yl]acetate?

The InChIKey is ZWXRGCWIYBRDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-17-22(14-27(35)36-5)28(32-26(29-17)16-33(3)4)34-10-11-37-25-9-7-19(12-21(25)15-34)20-6-8-23-24(13-20)31-18(2)30-23/h6-9,12-13H,10-11,14-16H2,1-5H3,(H,30,31).

What are the key properties of methyl 2-[2-[(dimethylamino)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-5-yl]acetate?

methyl 2-[2-[(dimethylamino)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-5-yl]acetate has a molecular weight of 500.60 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[(dimethylamino)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-5-yl]acetate is sourced from PubChem (CID 67819653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).