ethyl (6R)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

C25H33F3N4O4 — CID 93139506

About ethyl (6R)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93139506) has the molecular formula C25H33F3N4O4 and a molecular weight of 510.56 g/mol. Its IUPAC name is ethyl (6R)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93139506
• Molecular Formula: C25H33F3N4O4
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.25
• IUPAC Name: ethyl (6R)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)C(C)C)CC2)N(CC)C(=O)N[C@@H]1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H33F3N4O4/c1-5-32-19(15-30-11-13-31(14-12-30)22(33)16(3)4)20(23(34)36-6-2)21(29-24(32)35)17-7-9-18(10-8-17)25(26,27)28/h7-10,16,21H,5-6,11-15H2,1-4H3,(H,29,35)/t21-/m1/s1
• InChIKey: NHNFCIWRWZHXJS-OAQYLSRUSA-N
• XLogP: 3.41
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6R)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 93139506) is ethyl (6R)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (6R)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6R)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)C(C)C)CC2)N(CC)C(=O)N[C@@H]1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of ethyl (6R)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is NHNFCIWRWZHXJS-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H33F3N4O4/c1-5-32-19(15-30-11-13-31(14-12-30)22(33)16(3)4)20(23(34)36-6-2)21(29-24(32)35)17-7-9-18(10-8-17)25(26,27)28/h7-10,16,21H,5-6,11-15H2,1-4H3,(H,29,35)/t21-/m1/s1.

What are the key properties of ethyl (6R)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?

ethyl (6R)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 510.56 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93139506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).