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

C31H31ClF4N6O2 — CID 87285732

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

3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione (PubChem CID 87285732) has the molecular formula C31H31ClF4N6O2 and a molecular weight of 631.07 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
• PubChem CID: 87285732
• Molecular Formula: C31H31ClF4N6O2
• Molecular Weight: 631.07 g/mol
• Exact Mass: 630.21
• IUPAC Name: 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
• SMILES: Cc1c(N2CCN(Cc3ccc(Cl)nc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C31H31ClF4N6O2/c1-20-28(40-14-12-39(13-15-40)17-21-10-11-27(32)38-16-21)29(43)42(19-26(37)22-6-3-2-4-7-22)30(44)41(20)18-23-24(31(34,35)36)8-5-9-25(23)33/h2-11,16,26H,12-15,17-19,37H2,1H3/t26-/m0/s1
• InChIKey: DZOVNTYYKAGTON-SANMLTNESA-N
• XLogP: 4.60
• TPSA: 89.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.07
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione (CID 87285732) is 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione.

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

The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione is Cc1c(N2CCN(Cc3ccc(Cl)nc3)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]-5-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione?

The InChIKey is DZOVNTYYKAGTON-SANMLTNESA-N. The full InChI is InChI=1S/C31H31ClF4N6O2/c1-20-28(40-14-12-39(13-15-40)17-21-10-11-27(32)38-16-21)29(43)42(19-26(37)22-6-3-2-4-7-22)30(44)41(20)18-23-24(31(34,35)36)8-5-9-25(23)33/h2-11,16,26H,12-15,17-19,37H2,1H3/t26-/m0/s1.

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

3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione has a molecular weight of 631.07 g/mol, XLogP of 4.60, 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]-5-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 87285732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).