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

C24H28N4O5 — CID 51552930

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

ethyl (4S)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 51552930) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is ethyl (4S)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 51552930
• Molecular Formula: C24H28N4O5
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.21
• IUPAC Name: ethyl (4S)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@H]1c1ccc(C)cc1
• InChI: InChI=1S/C24H28N4O5/c1-3-32-23(30)20-18(25-24(31)26-21(20)17-8-6-16(2)7-9-17)15-27-10-12-28(13-11-27)22(29)19-5-4-14-33-19/h4-9,14,21H,3,10-13,15H2,1-2H3,(H2,25,26,31)/t21-/m0/s1
• InChIKey: XMSGRJLMJLIDFP-NRFANRHFSA-N
• XLogP: 2.22
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (4S)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 51552930) is ethyl (4S)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (4S)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@H]1c1ccc(C)cc1.

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

The InChIKey is XMSGRJLMJLIDFP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-3-32-23(30)20-18(25-24(31)26-21(20)17-8-6-16(2)7-9-17)15-27-10-12-28(13-11-27)22(29)19-5-4-14-33-19/h4-9,14,21H,3,10-13,15H2,1-2H3,(H2,25,26,31)/t21-/m0/s1.

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

ethyl (4S)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 452.51 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 51552930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).