3-benzyl-6-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione

C24H25BrFN3O2 — CID 23029295

IUPAC3-benzyl-6-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(CN2CCC(Cc3cc(F)ccc3Br)CC2)[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C24H25BrFN3O2/c25-22-7-6-20(26)13-19(22)12-17-8-10-28(11-9-17)16-21-14-23(30)29(24(31)27-21)15-18-4-2-1-3-5-18/h1-7,13-14,17H,8-12,15-16H2,(H,27,31)
InChIKeyVADWHBZVHFJQDS-UHFFFAOYSA-N
MW486.39 g/mol
LogP3.94
Rot. Bonds6

About 3-benzyl-6-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione

3-benzyl-6-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 23029295) has the molecular formula C24H25BrFN3O2 and a molecular weight of 486.39 g/mol. Its IUPAC name is 3-benzyl-6-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-6-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID23029295
Molecular FormulaC24H25BrFN3O2
Molecular Weight486.39 g/mol
Exact Mass485.11
IUPAC Name3-benzyl-6-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(CN2CCC(Cc3cc(F)ccc3Br)CC2)[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C24H25BrFN3O2/c25-22-7-6-20(26)13-19(22)12-17-8-10-28(11-9-17)16-21-14-23(30)29(24(31)27-21)15-18-4-2-1-3-5-18/h1-7,13-14,17H,8-12,15-16H2,(H,27,31)
InChIKeyVADWHBZVHFJQDS-UHFFFAOYSA-N
XLogP3.94
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-benzyl-6-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione (CID 23029295) is 3-benzyl-6-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzyl-6-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-benzyl-6-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione is O=c1cc(CN2CCC(Cc3cc(F)ccc3Br)CC2)[nH]c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is VADWHBZVHFJQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrFN3O2/c25-22-7-6-20(26)13-19(22)12-17-8-10-28(11-9-17)16-21-14-23(30)29(24(31)27-21)15-18-4-2-1-3-5-18/h1-7,13-14,17H,8-12,15-16H2,(H,27,31).
What are the key properties of 3-benzyl-6-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione?
3-benzyl-6-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 486.39 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 23029295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).