3-[(2S)-2-amino-2-(2-hydroxyphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione

C32H32F4N6O5 — CID 67143024

About 3-[(2S)-2-amino-2-(2-hydroxyphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione

3-[(2S)-2-amino-2-(2-hydroxyphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 67143024) has the molecular formula C32H32F4N6O5 and a molecular weight of 656.64 g/mol. Its IUPAC name is 3-[(2S)-2-amino-2-(2-hydroxyphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2S)-2-amino-2-(2-hydroxyphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
• PubChem CID: 67143024
• Molecular Formula: C32H32F4N6O5
• Molecular Weight: 656.64 g/mol
• Exact Mass: 656.24
• IUPAC Name: 3-[(2S)-2-amino-2-(2-hydroxyphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
• SMILES: Cc1c(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(=O)n(C[C@@H](N)c2ccccc2O)c(=O)n1Cc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C32H32F4N6O5/c1-20-29(39-14-12-38(13-15-39)17-21-6-4-7-22(16-21)42(46)47)30(44)41(19-27(37)23-8-2-3-11-28(23)43)31(45)40(20)18-24-25(32(34,35)36)9-5-10-26(24)33/h2-11,16,27,43H,12-15,17-19,37H2,1H3/t27-/m1/s1
• InChIKey: HJBXCJFPMUUPQQ-HHHXNRCGSA-N
• XLogP: 4.16
• TPSA: 139.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.64
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-2-(2-hydroxyphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione?

The IUPAC name of 3-[(2S)-2-amino-2-(2-hydroxyphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione (CID 67143024) is 3-[(2S)-2-amino-2-(2-hydroxyphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 3-[(2S)-2-amino-2-(2-hydroxyphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione?

The canonical SMILES for 3-[(2S)-2-amino-2-(2-hydroxyphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione is Cc1c(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(=O)n(C[C@@H](N)c2ccccc2O)c(=O)n1Cc1c(F)cccc1C(F)(F)F.

What is the InChIKey of 3-[(2S)-2-amino-2-(2-hydroxyphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione?

The InChIKey is HJBXCJFPMUUPQQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H32F4N6O5/c1-20-29(39-14-12-38(13-15-39)17-21-6-4-7-22(16-21)42(46)47)30(44)41(19-27(37)23-8-2-3-11-28(23)43)31(45)40(20)18-24-25(32(34,35)36)9-5-10-26(24)33/h2-11,16,27,43H,12-15,17-19,37H2,1H3/t27-/m1/s1.

What are the key properties of 3-[(2S)-2-amino-2-(2-hydroxyphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione?

3-[(2S)-2-amino-2-(2-hydroxyphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 656.64 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-amino-2-(2-hydroxyphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 67143024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).