methyl 4-(4-ethoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C26H32N4O4 — CID 46921015

About methyl 4-(4-ethoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-(4-ethoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46921015) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is methyl 4-(4-ethoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-ethoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 46921015
• Molecular Formula: C26H32N4O4
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.24
• IUPAC Name: methyl 4-(4-ethoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOc1ccc(C2NC(=O)NC(CN3CCN(c4ccc(C)cc4)CC3)=C2C(=O)OC)cc1
• InChI: InChI=1S/C26H32N4O4/c1-4-34-21-11-7-19(8-12-21)24-23(25(31)33-3)22(27-26(32)28-24)17-29-13-15-30(16-14-29)20-9-5-18(2)6-10-20/h5-12,24H,4,13-17H2,1-3H3,(H2,27,28,32)
• InChIKey: JQLNTVRFSZLYFN-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(4-ethoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46921015) is methyl 4-(4-ethoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(4-ethoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(4-ethoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1ccc(C2NC(=O)NC(CN3CCN(c4ccc(C)cc4)CC3)=C2C(=O)OC)cc1.

What is the InChIKey of methyl 4-(4-ethoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is JQLNTVRFSZLYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-4-34-21-11-7-19(8-12-21)24-23(25(31)33-3)22(27-26(32)28-24)17-29-13-15-30(16-14-29)20-9-5-18(2)6-10-20/h5-12,24H,4,13-17H2,1-3H3,(H2,27,28,32).

What are the key properties of methyl 4-(4-ethoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

methyl 4-(4-ethoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 464.57 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-ethoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46921015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).