ethyl 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-methoxyphenoxy)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H27N3O7 — CID 4916904

About ethyl 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-methoxyphenoxy)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-methoxyphenoxy)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 4916904) has the molecular formula C24H27N3O7 and a molecular weight of 469.49 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-methoxyphenoxy)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-methoxyphenoxy)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 4916904
• Molecular Formula: C24H27N3O7
• Molecular Weight: 469.49 g/mol
• Exact Mass: 469.18
• IUPAC Name: ethyl 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-methoxyphenoxy)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CNCCOc2ccc(OC)cc2)NC(=O)NC1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H27N3O7/c1-3-31-23(28)21-18(13-25-10-11-32-17-7-5-16(30-2)6-8-17)26-24(29)27-22(21)15-4-9-19-20(12-15)34-14-33-19/h4-9,12,22,25H,3,10-11,13-14H2,1-2H3,(H2,26,27,29)
• InChIKey: KJWFLANXTPIJBZ-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 116.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.49
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-methoxyphenoxy)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-methoxyphenoxy)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 4916904) is ethyl 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-methoxyphenoxy)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-methoxyphenoxy)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-methoxyphenoxy)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CNCCOc2ccc(OC)cc2)NC(=O)NC1c1ccc2c(c1)OCO2.

What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-methoxyphenoxy)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is KJWFLANXTPIJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O7/c1-3-31-23(28)21-18(13-25-10-11-32-17-7-5-16(30-2)6-8-17)26-24(29)27-22(21)15-4-9-19-20(12-15)34-14-33-19/h4-9,12,22,25H,3,10-11,13-14H2,1-2H3,(H2,26,27,29).

What are the key properties of ethyl 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-methoxyphenoxy)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-methoxyphenoxy)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 469.49 g/mol, XLogP of 2.26, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-methoxyphenoxy)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 4916904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).