ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate

C26H31FN4O6 — CID 29110579

About ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 29110579) has the molecular formula C26H31FN4O6 and a molecular weight of 514.55 g/mol. Its IUPAC name is ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 29110579
• Molecular Formula: C26H31FN4O6
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.22
• IUPAC Name: ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)[C@@H]1C(=O)NC(N2CCN(c3ccccc3F)CC2)=N[C@H]1c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C26H31FN4O6/c1-5-37-25(33)21-22(16-14-19(34-2)23(36-4)20(15-16)35-3)28-26(29-24(21)32)31-12-10-30(11-13-31)18-9-7-6-8-17(18)27/h6-9,14-15,21-22H,5,10-13H2,1-4H3,(H,28,29,32)/t21-,22-/m0/s1
• InChIKey: KHFDURLZQBPPSJ-VXKWHMMOSA-N
• XLogP: 2.38
• TPSA: 101.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 29110579) is ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@@H]1C(=O)NC(N2CCN(c3ccccc3F)CC2)=N[C@H]1c1cc(OC)c(OC)c(OC)c1.

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

The InChIKey is KHFDURLZQBPPSJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H31FN4O6/c1-5-37-25(33)21-22(16-14-19(34-2)23(36-4)20(15-16)35-3)28-26(29-24(21)32)31-12-10-30(11-13-31)18-9-7-6-8-17(18)27/h6-9,14-15,21-22H,5,10-13H2,1-4H3,(H,28,29,32)/t21-,22-/m0/s1.

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

ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 514.55 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 29110579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).