ethyl (6R)-4-[[(3R)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C25H36FN5O4 — CID 93139656

About ethyl (6R)-4-[[(3R)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-4-[[(3R)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93139656) has the molecular formula C25H36FN5O4 and a molecular weight of 489.59 g/mol. Its IUPAC name is ethyl (6R)-4-[[(3R)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-4-[[(3R)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93139656
• Molecular Formula: C25H36FN5O4
• Molecular Weight: 489.59 g/mol
• Exact Mass: 489.28
• IUPAC Name: ethyl (6R)-4-[[(3R)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)NC(C)(C)C)[C@H](C)C2)N(C)C(=O)N[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C25H36FN5O4/c1-7-35-22(32)20-19(29(6)23(33)27-21(20)17-8-10-18(26)11-9-17)15-30-12-13-31(16(2)14-30)24(34)28-25(3,4)5/h8-11,16,21H,7,12-15H2,1-6H3,(H,27,33)(H,28,34)/t16-,21-/m1/s1
• InChIKey: FZGGOALENIIUBX-IIBYNOLFSA-N
• XLogP: 2.85
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.59
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (6R)-4-[[(3R)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93139656) is ethyl (6R)-4-[[(3R)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

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

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

The InChIKey is FZGGOALENIIUBX-IIBYNOLFSA-N. The full InChI is InChI=1S/C25H36FN5O4/c1-7-35-22(32)20-19(29(6)23(33)27-21(20)17-8-10-18(26)11-9-17)15-30-12-13-31(16(2)14-30)24(34)28-25(3,4)5/h8-11,16,21H,7,12-15H2,1-6H3,(H,27,33)(H,28,34)/t16-,21-/m1/s1.

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

ethyl (6R)-4-[[(3R)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 489.59 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-4-[[(3R)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93139656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).