3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione

C32H35F2N5O2 — CID 67142794

About 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione

3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 67142794) has the molecular formula C32H35F2N5O2 and a molecular weight of 559.66 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
• PubChem CID: 67142794
• Molecular Formula: C32H35F2N5O2
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.28
• IUPAC Name: 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
• SMILES: Cc1ccccc1CN1CCN(c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)CC1
• InChI: InChI=1S/C32H35F2N5O2/c1-22-9-6-7-12-25(22)19-36-15-17-37(18-16-36)30-23(2)38(20-26-27(33)13-8-14-28(26)34)32(41)39(31(30)40)21-29(35)24-10-4-3-5-11-24/h3-14,29H,15-21,35H2,1-2H3/t29-/m0/s1
• InChIKey: LQWZCPZKXBCPEP-LJAQVGFWSA-N
• XLogP: 3.98
• TPSA: 76.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione?

The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione (CID 67142794) is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione.

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

The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione is Cc1ccccc1CN1CCN(c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)CC1.

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

The InChIKey is LQWZCPZKXBCPEP-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H35F2N5O2/c1-22-9-6-7-12-25(22)19-36-15-17-37(18-16-36)30-23(2)38(20-26-27(33)13-8-14-28(26)34)32(41)39(31(30)40)21-29(35)24-10-4-3-5-11-24/h3-14,29H,15-21,35H2,1-2H3/t29-/m0/s1.

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

3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 559.66 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 67142794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).