ethyl 6-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-[2-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H25F2N3O6 — CID 42927267

About ethyl 6-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-[2-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-[2-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 42927267) has the molecular formula C24H25F2N3O6 and a molecular weight of 489.48 g/mol. Its IUPAC name is ethyl 6-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-[2-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-[2-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 42927267
• Molecular Formula: C24H25F2N3O6
• Molecular Weight: 489.48 g/mol
• Exact Mass: 489.17
• IUPAC Name: ethyl 6-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-[2-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN(C)Cc2ccc3c(c2)OCO3)NC(=O)NC1c1ccccc1OC(F)F
• InChI: InChI=1S/C24H25F2N3O6/c1-3-32-22(30)20-16(12-29(2)11-14-8-9-18-19(10-14)34-13-33-18)27-24(31)28-21(20)15-6-4-5-7-17(15)35-23(25)26/h4-10,21,23H,3,11-13H2,1-2H3,(H2,27,28,31)
• InChIKey: IAXDAOYTVZQZPA-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.48
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-[2-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-[2-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 42927267) is ethyl 6-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-[2-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-[2-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-[2-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(C)Cc2ccc3c(c2)OCO3)NC(=O)NC1c1ccccc1OC(F)F.

What is the InChIKey of ethyl 6-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-[2-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is IAXDAOYTVZQZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O6/c1-3-32-22(30)20-16(12-29(2)11-14-8-9-18-19(10-14)34-13-33-18)27-24(31)28-21(20)15-6-4-5-7-17(15)35-23(25)26/h4-10,21,23H,3,11-13H2,1-2H3,(H2,27,28,31).

What are the key properties of ethyl 6-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-[2-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 6-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-[2-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 489.48 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-[2-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42927267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).