ethyl (4S,5S)-4-(3-ethoxy-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

C20H28N4O5 — CID 41008625

About ethyl (4S,5S)-4-(3-ethoxy-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S,5S)-4-(3-ethoxy-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41008625) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is ethyl (4S,5S)-4-(3-ethoxy-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S,5S)-4-(3-ethoxy-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 41008625
• Molecular Formula: C20H28N4O5
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.21
• IUPAC Name: ethyl (4S,5S)-4-(3-ethoxy-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)[C@@H]1C(=O)NC(N2CCN(C)CC2)=N[C@@H]1c1ccc(O)c(OCC)c1
• InChI: InChI=1S/C20H28N4O5/c1-4-28-15-12-13(6-7-14(15)25)17-16(19(27)29-5-2)18(26)22-20(21-17)24-10-8-23(3)9-11-24/h6-7,12,16-17,25H,4-5,8-11H2,1-3H3,(H,21,22,26)/t16-,17+/m0/s1
• InChIKey: DFVGYXQETXLYKT-DLBZAZTESA-N
• XLogP: 0.74
• TPSA: 103.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	0.74
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 (4S,5S)-4-(3-ethoxy-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S,5S)-4-(3-ethoxy-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 41008625) is ethyl (4S,5S)-4-(3-ethoxy-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (4S,5S)-4-(3-ethoxy-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@@H]1C(=O)NC(N2CCN(C)CC2)=N[C@@H]1c1ccc(O)c(OCC)c1.

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

The InChIKey is DFVGYXQETXLYKT-DLBZAZTESA-N. The full InChI is InChI=1S/C20H28N4O5/c1-4-28-15-12-13(6-7-14(15)25)17-16(19(27)29-5-2)18(26)22-20(21-17)24-10-8-23(3)9-11-24/h6-7,12,16-17,25H,4-5,8-11H2,1-3H3,(H,21,22,26)/t16-,17+/m0/s1.

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

ethyl (4S,5S)-4-(3-ethoxy-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S,5S)-4-(3-ethoxy-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41008625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).