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

C27H34N4O5 — CID 95202035

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

ethyl (4R)-4-(4-ethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95202035) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is ethyl (4R)-4-(4-ethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-4-(4-ethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 95202035
• Molecular Formula: C27H34N4O5
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.25
• IUPAC Name: ethyl (4R)-4-(4-ethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(c3ccc(OC)cc3)CC2)NC(=O)N[C@@H]1c1ccc(OCC)cc1
• InChI: InChI=1S/C27H34N4O5/c1-4-35-22-10-6-19(7-11-22)25-24(26(32)36-5-2)23(28-27(33)29-25)18-30-14-16-31(17-15-30)20-8-12-21(34-3)13-9-20/h6-13,25H,4-5,14-18H2,1-3H3,(H2,28,29,33)/t25-/m1/s1
• InChIKey: OYQDVIXYWDENOO-RUZDIDTESA-N
• XLogP: 3.09
• TPSA: 92.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (4R)-4-(4-ethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95202035) is ethyl (4R)-4-(4-ethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (4R)-4-(4-ethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(c3ccc(OC)cc3)CC2)NC(=O)N[C@@H]1c1ccc(OCC)cc1.

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

The InChIKey is OYQDVIXYWDENOO-RUZDIDTESA-N. The full InChI is InChI=1S/C27H34N4O5/c1-4-35-22-10-6-19(7-11-22)25-24(26(32)36-5-2)23(28-27(33)29-25)18-30-14-16-31(17-15-30)20-8-12-21(34-3)13-9-20/h6-13,25H,4-5,14-18H2,1-3H3,(H2,28,29,33)/t25-/m1/s1.

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

ethyl (4R)-4-(4-ethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-(4-ethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95202035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).