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

C28H34N4O4 — CID 98625326

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

ethyl (6R)-4-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98625326) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is ethyl (6R)-4-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-4-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98625326
• Molecular Formula: C28H34N4O4
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.26
• IUPAC Name: ethyl (6R)-4-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)c3ccccc3)[C@@H](C)C2)N(C)C(=O)N[C@@H]1c1ccc(C)cc1
• InChI: InChI=1S/C28H34N4O4/c1-5-36-27(34)24-23(30(4)28(35)29-25(24)21-13-11-19(2)12-14-21)18-31-15-16-32(20(3)17-31)26(33)22-9-7-6-8-10-22/h6-14,20,25H,5,15-18H2,1-4H3,(H,29,35)/t20-,25+/m0/s1
• InChIKey: PYQJSSGCJOSGDH-NBGIEHNGSA-N
• XLogP: 3.35
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (6R)-4-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 98625326) is ethyl (6R)-4-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6R)-4-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3ccccc3)[C@@H](C)C2)N(C)C(=O)N[C@@H]1c1ccc(C)cc1.

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

The InChIKey is PYQJSSGCJOSGDH-NBGIEHNGSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-5-36-27(34)24-23(30(4)28(35)29-25(24)21-13-11-19(2)12-14-21)18-31-15-16-32(20(3)17-31)26(33)22-9-7-6-8-10-22/h6-14,20,25H,5,15-18H2,1-4H3,(H,29,35)/t20-,25+/m0/s1.

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

ethyl (6R)-4-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 490.60 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-4-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98625326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).