3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione

C35H34F4N6O2 — CID 67143625

About 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione

3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 67143625) has the molecular formula C35H34F4N6O2 and a molecular weight of 646.69 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione
• PubChem CID: 67143625
• Molecular Formula: C35H34F4N6O2
• Molecular Weight: 646.69 g/mol
• Exact Mass: 646.27
• IUPAC Name: 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione
• SMILES: Cc1c(N2CCN(Cc3cccc4cccnc34)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C35H34F4N6O2/c1-23-32(43-18-16-42(17-19-43)20-26-11-5-10-25-12-7-15-41-31(25)26)33(46)45(22-30(40)24-8-3-2-4-9-24)34(47)44(23)21-27-28(35(37,38)39)13-6-14-29(27)36/h2-15,30H,16-22,40H2,1H3/t30-/m0/s1
• InChIKey: FQMPNGUOKMMCEE-PMERELPUSA-N
• XLogP: 5.10
• TPSA: 89.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.69
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione?

The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione (CID 67143625) is 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione?

The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione is Cc1c(N2CCN(Cc3cccc4cccnc34)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F.

What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione?

The InChIKey is FQMPNGUOKMMCEE-PMERELPUSA-N. The full InChI is InChI=1S/C35H34F4N6O2/c1-23-32(43-18-16-42(17-19-43)20-26-11-5-10-25-12-7-15-41-31(25)26)33(46)45(22-30(40)24-8-3-2-4-9-24)34(47)44(23)21-27-28(35(37,38)39)13-6-14-29(27)36/h2-15,30H,16-22,40H2,1H3/t30-/m0/s1.

What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione?

3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 646.69 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 67143625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).