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

C30H30F3N5O2 — CID 67143512

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

3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione (PubChem CID 67143512) has the molecular formula C30H30F3N5O2 and a molecular weight of 549.60 g/mol. Its IUPAC name is 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione
• PubChem CID: 67143512
• Molecular Formula: C30H30F3N5O2
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.24
• IUPAC Name: 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione
• SMILES: Cc1c(N2CCN(c3ccccc3F)CC2)c(=O)n(CC(N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
• InChI: InChI=1S/C30H30F3N5O2/c1-20-28(36-16-14-35(15-17-36)27-13-6-5-10-25(27)33)29(39)38(19-26(34)21-8-3-2-4-9-21)30(40)37(20)18-22-23(31)11-7-12-24(22)32/h2-13,26H,14-19,34H2,1H3
• InChIKey: WUAFPHXXRXOJSK-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 76.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	3.81
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]-5-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione?

The IUPAC name of 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione (CID 67143512) is 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione.

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

The canonical SMILES for 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione is Cc1c(N2CCN(c3ccccc3F)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]-5-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione?

The InChIKey is WUAFPHXXRXOJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O2/c1-20-28(36-16-14-35(15-17-36)27-13-6-5-10-25(27)33)29(39)38(19-26(34)21-8-3-2-4-9-21)30(40)37(20)18-22-23(31)11-7-12-24(22)32/h2-13,26H,14-19,34H2,1H3.

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

3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione has a molecular weight of 549.60 g/mol, XLogP of 3.81, 7 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]-5-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 67143512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).