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

C29H30F4N6O3 — CID 67144408

About 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(1,2-oxazol-3-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-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 67144408) has the molecular formula C29H30F4N6O3 and a molecular weight of 586.59 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(1,2-oxazol-3-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-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione
• PubChem CID: 67144408
• Molecular Formula: C29H30F4N6O3
• Molecular Weight: 586.59 g/mol
• Exact Mass: 586.23
• IUPAC Name: 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione
• SMILES: Cc1c(N2CCN(Cc3ccon3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C29H30F4N6O3/c1-19-26(37-13-11-36(12-14-37)16-21-10-15-42-35-21)27(40)39(18-25(34)20-6-3-2-4-7-20)28(41)38(19)17-22-23(29(31,32)33)8-5-9-24(22)30/h2-10,15,25H,11-14,16-18,34H2,1H3/t25-/m0/s1
• InChIKey: QHROKEFOYNPNBZ-VWLOTQADSA-N
• XLogP: 3.53
• TPSA: 102.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.59
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(1,2-oxazol-3-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-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione (CID 67144408) is 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(1,2-oxazol-3-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-(1,2-oxazol-3-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-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione is Cc1c(N2CCN(Cc3ccon3)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-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione?

The InChIKey is QHROKEFOYNPNBZ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H30F4N6O3/c1-19-26(37-13-11-36(12-14-37)16-21-10-15-42-35-21)27(40)39(18-25(34)20-6-3-2-4-7-20)28(41)38(19)17-22-23(29(31,32)33)8-5-9-24(22)30/h2-10,15,25H,11-14,16-18,34H2,1H3/t25-/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-(1,2-oxazol-3-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-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 586.59 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 67144408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).