3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-[(4-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione

C32H34F4N6O3 — CID 67144494

About 3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-[(4-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione

3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-[(4-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione (PubChem CID 67144494) has the molecular formula C32H34F4N6O3 and a molecular weight of 626.66 g/mol. Its IUPAC name is 3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-[(4-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-[(4-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione
• PubChem CID: 67144494
• Molecular Formula: C32H34F4N6O3
• Molecular Weight: 626.66 g/mol
• Exact Mass: 626.26
• IUPAC Name: 3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-[(4-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione
• SMILES: COc1ccncc1CN1CCN(c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(CC(N)c3ccccc3)c2=O)CC1
• InChI: InChI=1S/C32H34F4N6O3/c1-21-29(40-15-13-39(14-16-40)18-23-17-38-12-11-28(23)45-2)30(43)42(20-27(37)22-7-4-3-5-8-22)31(44)41(21)19-24-25(32(34,35)36)9-6-10-26(24)33/h3-12,17,27H,13-16,18-20,37H2,1-2H3
• InChIKey: MGFOZWNSRWIASK-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 98.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.66
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-[(4-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione?

The IUPAC name of 3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-[(4-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione (CID 67144494) is 3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-[(4-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione.

What is the SMILES notation for 3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-[(4-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione?

The canonical SMILES for 3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-[(4-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione is COc1ccncc1CN1CCN(c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(CC(N)c3ccccc3)c2=O)CC1.

What is the InChIKey of 3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-[(4-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione?

The InChIKey is MGFOZWNSRWIASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F4N6O3/c1-21-29(40-15-13-39(14-16-40)18-23-17-38-12-11-28(23)45-2)30(43)42(20-27(37)22-7-4-3-5-8-22)31(44)41(21)19-24-25(32(34,35)36)9-6-10-26(24)33/h3-12,17,27H,13-16,18-20,37H2,1-2H3.

What are the key properties of 3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-[(4-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione?

3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-[(4-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione has a molecular weight of 626.66 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-2-phenylethyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-[(4-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 67144494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).