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

C31H39F2N5O2 — CID 118290057

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

3-(2-amino-2-phenylethyl)-5-(4-cyclohexyl-2-methylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione (PubChem CID 118290057) has the molecular formula C31H39F2N5O2 and a molecular weight of 551.68 g/mol. Its IUPAC name is 3-(2-amino-2-phenylethyl)-5-(4-cyclohexyl-2-methylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(2-amino-2-phenylethyl)-5-(4-cyclohexyl-2-methylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione
• PubChem CID: 118290057
• Molecular Formula: C31H39F2N5O2
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.31
• IUPAC Name: 3-(2-amino-2-phenylethyl)-5-(4-cyclohexyl-2-methylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione
• SMILES: Cc1c(N2CCN(C3CCCCC3)CC2C)c(=O)n(CC(N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
• InChI: InChI=1S/C31H39F2N5O2/c1-21-18-35(24-12-7-4-8-13-24)16-17-36(21)29-22(2)37(19-25-26(32)14-9-15-27(25)33)31(40)38(30(29)39)20-28(34)23-10-5-3-6-11-23/h3,5-6,9-11,14-15,21,24,28H,4,7-8,12-13,16-20,34H2,1-2H3
• InChIKey: JCQMTLSBNCEZKN-UHFFFAOYSA-N
• XLogP: 4.19
• 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	551.68
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(2-amino-2-phenylethyl)-5-(4-cyclohexyl-2-methylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione (CID 118290057) is 3-(2-amino-2-phenylethyl)-5-(4-cyclohexyl-2-methylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione.

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

The canonical SMILES for 3-(2-amino-2-phenylethyl)-5-(4-cyclohexyl-2-methylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione is Cc1c(N2CCN(C3CCCCC3)CC2C)c(=O)n(CC(N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F.

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

The InChIKey is JCQMTLSBNCEZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F2N5O2/c1-21-18-35(24-12-7-4-8-13-24)16-17-36(21)29-22(2)37(19-25-26(32)14-9-15-27(25)33)31(40)38(30(29)39)20-28(34)23-10-5-3-6-11-23/h3,5-6,9-11,14-15,21,24,28H,4,7-8,12-13,16-20,34H2,1-2H3.

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

3-(2-amino-2-phenylethyl)-5-(4-cyclohexyl-2-methylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione has a molecular weight of 551.68 g/mol, XLogP of 4.19, 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)-5-(4-cyclohexyl-2-methylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 118290057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).