ethyl (6S)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C23H34N4O5 — CID 129422884

About ethyl (6S)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 129422884) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 g/mol. Its IUPAC name is ethyl (6S)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 129422884
• Molecular Formula: C23H34N4O5
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.25
• IUPAC Name: ethyl (6S)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN[C@@H](C)C2)N(CC)C(=O)N[C@H]1c1ccc(OC)cc1OC
• InChI: InChI=1S/C23H34N4O5/c1-6-27-18(14-26-11-10-24-15(3)13-26)20(22(28)32-7-2)21(25-23(27)29)17-9-8-16(30-4)12-19(17)31-5/h8-9,12,15,21,24H,6-7,10-11,13-14H2,1-5H3,(H,25,29)/t15-,21-/m0/s1
• InChIKey: KIYXOXRFFPUAOO-BTYIYWSLSA-N
• XLogP: 1.90
• TPSA: 92.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6S)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 129422884) is ethyl (6S)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (6S)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6S)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN[C@@H](C)C2)N(CC)C(=O)N[C@H]1c1ccc(OC)cc1OC.

What is the InChIKey of ethyl (6S)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is KIYXOXRFFPUAOO-BTYIYWSLSA-N. The full InChI is InChI=1S/C23H34N4O5/c1-6-27-18(14-26-11-10-24-15(3)13-26)20(22(28)32-7-2)21(25-23(27)29)17-9-8-16(30-4)12-19(17)31-5/h8-9,12,15,21,24H,6-7,10-11,13-14H2,1-5H3,(H,25,29)/t15-,21-/m0/s1.

What are the key properties of ethyl (6S)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

ethyl (6S)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 129422884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).