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

C31H32F2N4O3 — CID 67143724

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

3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-phenoxypiperidin-1-yl)pyrimidine-2,4-dione (PubChem CID 67143724) has the molecular formula C31H32F2N4O3 and a molecular weight of 546.62 g/mol. Its IUPAC name is 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-phenoxypiperidin-1-yl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-phenoxypiperidin-1-yl)pyrimidine-2,4-dione
• PubChem CID: 67143724
• Molecular Formula: C31H32F2N4O3
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.24
• IUPAC Name: 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-phenoxypiperidin-1-yl)pyrimidine-2,4-dione
• SMILES: Cc1c(N2CCC(Oc3ccccc3)CC2)c(=O)n(CC(N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
• InChI: InChI=1S/C31H32F2N4O3/c1-21-29(35-17-15-24(16-18-35)40-23-11-6-3-7-12-23)30(38)37(20-28(34)22-9-4-2-5-10-22)31(39)36(21)19-25-26(32)13-8-14-27(25)33/h2-14,24,28H,15-20,34H2,1H3
• InChIKey: LQWXVIULIGBUFH-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 82.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-phenoxypiperidin-1-yl)pyrimidine-2,4-dione (CID 67143724) is 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-phenoxypiperidin-1-yl)pyrimidine-2,4-dione.

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

The canonical SMILES for 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-phenoxypiperidin-1-yl)pyrimidine-2,4-dione is Cc1c(N2CCC(Oc3ccccc3)CC2)c(=O)n(CC(N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F.

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

The InChIKey is LQWXVIULIGBUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O3/c1-21-29(35-17-15-24(16-18-35)40-23-11-6-3-7-12-23)30(38)37(20-28(34)22-9-4-2-5-10-22)31(39)36(21)19-25-26(32)13-8-14-27(25)33/h2-14,24,28H,15-20,34H2,1H3.

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

3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-phenoxypiperidin-1-yl)pyrimidine-2,4-dione has a molecular weight of 546.62 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-phenoxypiperidin-1-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 67143724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).