3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-2,4-dione

C30H30F3N5O4S — CID 53238964

About 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-2,4-dione

3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-2,4-dione (PubChem CID 53238964) has the molecular formula C30H30F3N5O4S and a molecular weight of 613.66 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-2,4-dione
• PubChem CID: 53238964
• Molecular Formula: C30H30F3N5O4S
• Molecular Weight: 613.66 g/mol
• Exact Mass: 613.20
• IUPAC Name: 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-2,4-dione
• SMILES: Cc1c(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
• InChI: InChI=1S/C30H30F3N5O4S/c1-20-28(35-14-16-36(17-15-35)43(41,42)23-12-10-22(31)11-13-23)29(39)38(19-27(34)21-6-3-2-4-7-21)30(40)37(20)18-24-25(32)8-5-9-26(24)33/h2-13,27H,14-19,34H2,1H3/t27-/m0/s1
• InChIKey: XSZKHOCZJKWZDV-MHZLTWQESA-N
• XLogP: 2.99
• TPSA: 110.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.66
LogP ≤ 5	2.99
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-[(2,6-difluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-2,4-dione?

The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-2,4-dione (CID 53238964) is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-2,4-dione.

What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-2,4-dione?

The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-2,4-dione is Cc1c(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F.

What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-2,4-dione?

The InChIKey is XSZKHOCZJKWZDV-MHZLTWQESA-N. The full InChI is InChI=1S/C30H30F3N5O4S/c1-20-28(35-14-16-36(17-15-35)43(41,42)23-12-10-22(31)11-13-23)29(39)38(19-27(34)21-6-3-2-4-7-21)30(40)37(20)18-24-25(32)8-5-9-26(24)33/h2-13,27H,14-19,34H2,1H3/t27-/m0/s1.

What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-2,4-dione?

3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-2,4-dione has a molecular weight of 613.66 g/mol, XLogP of 2.99, 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-[(2,6-difluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 53238964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).