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

C22H33N4O4+ — CID 8691577

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

ethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8691577) has the molecular formula C22H33N4O4+ and a molecular weight of 417.53 g/mol. Its IUPAC name is ethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 8691577
• Molecular Formula: C22H33N4O4+
• Molecular Weight: 417.53 g/mol
• Exact Mass: 417.25
• IUPAC Name: ethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@H]1CC
• InChI: InChI=1S/C22H32N4O4/c1-4-16-20(21(27)30-6-3)17(24-22(28)23-16)15-25-11-13-26(14-12-25)18-9-7-8-10-19(18)29-5-2/h7-10,16H,4-6,11-15H2,1-3H3,(H2,23,24,28)/p+1/t16-/m0/s1
• InChIKey: PQAVFEFIAIRZKV-INIZCTEOSA-O
• XLogP: 0.70
• TPSA: 84.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.53
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8691577) is ethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@H]1CC.

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

The InChIKey is PQAVFEFIAIRZKV-INIZCTEOSA-O. The full InChI is InChI=1S/C22H32N4O4/c1-4-16-20(21(27)30-6-3)17(24-22(28)23-16)15-25-11-13-26(14-12-25)18-9-7-8-10-19(18)29-5-2/h7-10,16H,4-6,11-15H2,1-3H3,(H2,23,24,28)/p+1/t16-/m0/s1.

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

ethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 417.53 g/mol, XLogP of 0.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8691577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).