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

C21H28N4O5 — CID 95184559

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

methyl (4S)-6-[(4-acetylpiperazin-1-yl)methyl]-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95184559) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is methyl (4S)-6-[(4-acetylpiperazin-1-yl)methyl]-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-6-[(4-acetylpiperazin-1-yl)methyl]-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 95184559
• Molecular Formula: C21H28N4O5
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.21
• IUPAC Name: methyl (4S)-6-[(4-acetylpiperazin-1-yl)methyl]-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOc1ccccc1[C@@H]1NC(=O)NC(CN2CCN(C(C)=O)CC2)=C1C(=O)OC
• InChI: InChI=1S/C21H28N4O5/c1-4-30-17-8-6-5-7-15(17)19-18(20(27)29-3)16(22-21(28)23-19)13-24-9-11-25(12-10-24)14(2)26/h5-8,19H,4,9-13H2,1-3H3,(H2,22,23,28)/t19-/m0/s1
• InChIKey: LJIIOBFESITPOQ-IBGZPJMESA-N
• XLogP: 1.03
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl (4S)-6-[(4-acetylpiperazin-1-yl)methyl]-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95184559) is methyl (4S)-6-[(4-acetylpiperazin-1-yl)methyl]-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for methyl (4S)-6-[(4-acetylpiperazin-1-yl)methyl]-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1ccccc1[C@@H]1NC(=O)NC(CN2CCN(C(C)=O)CC2)=C1C(=O)OC.

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

The InChIKey is LJIIOBFESITPOQ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28N4O5/c1-4-30-17-8-6-5-7-15(17)19-18(20(27)29-3)16(22-21(28)23-19)13-24-9-11-25(12-10-24)14(2)26/h5-8,19H,4,9-13H2,1-3H3,(H2,22,23,28)/t19-/m0/s1.

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

methyl (4S)-6-[(4-acetylpiperazin-1-yl)methyl]-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-6-[(4-acetylpiperazin-1-yl)methyl]-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95184559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).