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

C25H30N4O8 — CID 41475848

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

ethyl (4S,5S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41475848) has the molecular formula C25H30N4O8 and a molecular weight of 514.54 g/mol. Its IUPAC name is ethyl (4S,5S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S,5S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 41475848
• Molecular Formula: C25H30N4O8
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.21
• IUPAC Name: ethyl (4S,5S)-2-[4-(furan-2-carbonyl)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(C(=O)c3ccco3)CC2)=N[C@@H]1c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C25H30N4O8/c1-5-36-24(32)19-20(15-13-17(33-2)21(35-4)18(14-15)34-3)26-25(27-22(19)30)29-10-8-28(9-11-29)23(31)16-7-6-12-37-16/h6-7,12-14,19-20H,5,8-11H2,1-4H3,(H,26,27,30)/t19-,20+/m0/s1
• InChIKey: VLIZZZQKYJMUOA-VQTJNVASSA-N
• XLogP: 1.47
• TPSA: 132.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S,5S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 41475848) is ethyl (4S,5S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (4S,5S)-2-[4-(furan-2-carbonyl)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(C(=O)c3ccco3)CC2)=N[C@@H]1c1cc(OC)c(OC)c(OC)c1.

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

The InChIKey is VLIZZZQKYJMUOA-VQTJNVASSA-N. The full InChI is InChI=1S/C25H30N4O8/c1-5-36-24(32)19-20(15-13-17(33-2)21(35-4)18(14-15)34-3)26-25(27-22(19)30)29-10-8-28(9-11-29)23(31)16-7-6-12-37-16/h6-7,12-14,19-20H,5,8-11H2,1-4H3,(H,26,27,30)/t19-,20+/m0/s1.

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

ethyl (4S,5S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 514.54 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S,5S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41475848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).