ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

C25H29ClN4O5 — CID 16653603

About ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 16653603) has the molecular formula C25H29ClN4O5 and a molecular weight of 500.98 g/mol. Its IUPAC name is ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 16653603
• Molecular Formula: C25H29ClN4O5
• Molecular Weight: 500.98 g/mol
• Exact Mass: 500.18
• IUPAC Name: ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1C(=O)NC(N2CCN(c3ccc(Cl)cc3)CC2)=NC1c1ccc(O)c(OCC)c1
• InChI: InChI=1S/C25H29ClN4O5/c1-3-34-20-15-16(5-10-19(20)31)22-21(24(33)35-4-2)23(32)28-25(27-22)30-13-11-29(12-14-30)18-8-6-17(26)7-9-18/h5-10,15,21-22,31H,3-4,11-14H2,1-2H3,(H,27,28,32)
• InChIKey: NHMXATDZIGWDPB-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 103.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.98
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 16653603) is ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1C(=O)NC(N2CCN(c3ccc(Cl)cc3)CC2)=NC1c1ccc(O)c(OCC)c1.

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

The InChIKey is NHMXATDZIGWDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O5/c1-3-34-20-15-16(5-10-19(20)31)22-21(24(33)35-4-2)23(32)28-25(27-22)30-13-11-29(12-14-30)18-8-6-17(26)7-9-18/h5-10,15,21-22,31H,3-4,11-14H2,1-2H3,(H,27,28,32).

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

ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 500.98 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 16653603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).