ethyl (4R,5S)-6-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate

C27H31F3N4O6 — CID 98281103

About ethyl (4R,5S)-6-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R,5S)-6-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 98281103) has the molecular formula C27H31F3N4O6 and a molecular weight of 564.56 g/mol. Its IUPAC name is ethyl (4R,5S)-6-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R,5S)-6-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 98281103
• Molecular Formula: C27H31F3N4O6
• Molecular Weight: 564.56 g/mol
• Exact Mass: 564.22
• IUPAC Name: ethyl (4R,5S)-6-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)[C@@H]1C(=O)NC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=N[C@H]1c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C27H31F3N4O6/c1-5-40-25(36)21-22(16-13-19(37-2)23(39-4)20(14-16)38-3)31-26(32-24(21)35)34-11-9-33(10-12-34)18-8-6-7-17(15-18)27(28,29)30/h6-8,13-15,21-22H,5,9-12H2,1-4H3,(H,31,32,35)/t21-,22-/m0/s1
• InChIKey: SHOBWNSIGDHZFM-VXKWHMMOSA-N
• XLogP: 3.26
• TPSA: 101.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-6-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4R,5S)-6-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 98281103) is ethyl (4R,5S)-6-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4R,5S)-6-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4R,5S)-6-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@@H]1C(=O)NC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=N[C@H]1c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of ethyl (4R,5S)-6-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is SHOBWNSIGDHZFM-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H31F3N4O6/c1-5-40-25(36)21-22(16-13-19(37-2)23(39-4)20(14-16)38-3)31-26(32-24(21)35)34-11-9-33(10-12-34)18-8-6-7-17(15-18)27(28,29)30/h6-8,13-15,21-22H,5,9-12H2,1-4H3,(H,31,32,35)/t21-,22-/m0/s1.

What are the key properties of ethyl (4R,5S)-6-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4R,5S)-6-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 564.56 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R,5S)-6-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 98281103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).