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

C23H24ClN3O5 — CID 2980951

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

ethyl 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2980951) has the molecular formula C23H24ClN3O5 and a molecular weight of 457.91 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)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-chlorophenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 2980951
• Molecular Formula: C23H24ClN3O5
• Molecular Weight: 457.91 g/mol
• Exact Mass: 457.14
• IUPAC Name: ethyl 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CNCCc2ccc(Cl)cc2)NC(=O)NC1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H24ClN3O5/c1-2-30-22(28)20-17(12-25-10-9-14-3-6-16(24)7-4-14)26-23(29)27-21(20)15-5-8-18-19(11-15)32-13-31-18/h3-8,11,21,25H,2,9-10,12-13H2,1H3,(H2,26,27,29)
• InChIKey: UNBPZNCRXJCBKB-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 97.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.91
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-chlorophenyl)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-chlorophenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2980951) is ethyl 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)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-chlorophenyl)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-chlorophenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CNCCc2ccc(Cl)cc2)NC(=O)NC1c1ccc2c(c1)OCO2.

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

The InChIKey is UNBPZNCRXJCBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O5/c1-2-30-22(28)20-17(12-25-10-9-14-3-6-16(24)7-4-14)26-23(29)27-21(20)15-5-8-18-19(11-15)32-13-31-18/h3-8,11,21,25H,2,9-10,12-13H2,1H3,(H2,26,27,29).

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

ethyl 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 457.91 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2980951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).