3-[(2S)-2-amino-2-phenylethyl]-5-(3-benzylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione

C31H33F2N5O2 — CID 67144079

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

3-[(2S)-2-amino-2-phenylethyl]-5-(3-benzylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione (PubChem CID 67144079) has the molecular formula C31H33F2N5O2 and a molecular weight of 545.63 g/mol. Its IUPAC name is 3-[(2S)-2-amino-2-phenylethyl]-5-(3-benzylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2S)-2-amino-2-phenylethyl]-5-(3-benzylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione
• PubChem CID: 67144079
• Molecular Formula: C31H33F2N5O2
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.26
• IUPAC Name: 3-[(2S)-2-amino-2-phenylethyl]-5-(3-benzylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione
• SMILES: Cc1c(N2CCNC(Cc3ccccc3)C2)c(=O)n(C[C@@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
• InChI: InChI=1S/C31H33F2N5O2/c1-21-29(36-16-15-35-24(18-36)17-22-9-4-2-5-10-22)30(39)38(20-28(34)23-11-6-3-7-12-23)31(40)37(21)19-25-26(32)13-8-14-27(25)33/h2-14,24,28,35H,15-20,34H2,1H3/t24?,28-/m1/s1
• InChIKey: BZYQIIDAOPPFJY-ITCMONMYSA-N
• XLogP: 3.37
• TPSA: 85.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-2-phenylethyl]-5-(3-benzylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione?

The IUPAC name of 3-[(2S)-2-amino-2-phenylethyl]-5-(3-benzylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione (CID 67144079) is 3-[(2S)-2-amino-2-phenylethyl]-5-(3-benzylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione.

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

The canonical SMILES for 3-[(2S)-2-amino-2-phenylethyl]-5-(3-benzylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione is Cc1c(N2CCNC(Cc3ccccc3)C2)c(=O)n(C[C@@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F.

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

The InChIKey is BZYQIIDAOPPFJY-ITCMONMYSA-N. The full InChI is InChI=1S/C31H33F2N5O2/c1-21-29(36-16-15-35-24(18-36)17-22-9-4-2-5-10-22)30(39)38(20-28(34)23-11-6-3-7-12-23)31(40)37(21)19-25-26(32)13-8-14-27(25)33/h2-14,24,28,35H,15-20,34H2,1H3/t24?,28-/m1/s1.

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

3-[(2S)-2-amino-2-phenylethyl]-5-(3-benzylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione has a molecular weight of 545.63 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-amino-2-phenylethyl]-5-(3-benzylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 67144079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).