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

C27H34N4O6 — CID 92665319

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

ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 92665319) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 92665319
• Molecular Formula: C27H34N4O6
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.25
• IUPAC Name: ethyl (4S)-4-(2,3-dimethoxyphenyl)-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]1c1cccc(OC)c1OC
• InChI: InChI=1S/C27H34N4O6/c1-5-37-26(32)23-21(17-30-13-15-31(16-14-30)18-9-11-19(34-2)12-10-18)28-27(33)29-24(23)20-7-6-8-22(35-3)25(20)36-4/h6-12,24H,5,13-17H2,1-4H3,(H2,28,29,33)/t24-/m0/s1
• InChIKey: XCQMSWQPSDEUQR-DEOSSOPVSA-N
• XLogP: 2.71
• TPSA: 101.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 (4S)-4-(2,3-dimethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 92665319) is ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (4S)-4-(2,3-dimethoxyphenyl)-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]1c1cccc(OC)c1OC.

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

The InChIKey is XCQMSWQPSDEUQR-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H34N4O6/c1-5-37-26(32)23-21(17-30-13-15-31(16-14-30)18-9-11-19(34-2)12-10-18)28-27(33)29-24(23)20-7-6-8-22(35-3)25(20)36-4/h6-12,24H,5,13-17H2,1-4H3,(H2,28,29,33)/t24-/m0/s1.

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

ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 510.59 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 92665319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).