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

C31H30F5N5O2 — CID 67144407

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

3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 67144407) has the molecular formula C31H30F5N5O2 and a molecular weight of 599.60 g/mol. Its IUPAC name is 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
• PubChem CID: 67144407
• Molecular Formula: C31H30F5N5O2
• Molecular Weight: 599.60 g/mol
• Exact Mass: 599.23
• IUPAC Name: 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
• SMILES: Cc1c(N2CCN(Cc3cc(F)c(F)c(F)c3)CC2)c(=O)n(CC(N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
• InChI: InChI=1S/C31H30F5N5O2/c1-19-29(39-12-10-38(11-13-39)16-20-14-25(34)28(36)26(35)15-20)30(42)41(18-27(37)21-6-3-2-4-7-21)31(43)40(19)17-22-23(32)8-5-9-24(22)33/h2-9,14-15,27H,10-13,16-18,37H2,1H3
• InChIKey: JCGSAHTYCKMCDT-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 76.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.60
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione (CID 67144407) is 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[(3,4,5-trifluorophenyl)methyl]piperazin-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-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione?

The canonical SMILES for 3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione is Cc1c(N2CCN(Cc3cc(F)c(F)c(F)c3)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-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione?

The InChIKey is JCGSAHTYCKMCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F5N5O2/c1-19-29(39-12-10-38(11-13-39)16-20-14-25(34)28(36)26(35)15-20)30(42)41(18-27(37)21-6-3-2-4-7-21)31(43)40(19)17-22-23(32)8-5-9-24(22)33/h2-9,14-15,27H,10-13,16-18,37H2,1H3.

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

3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 599.60 g/mol, XLogP of 4.08, 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-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 67144407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).