1,3,6-tribenzyl-5-bromopyrimidine-2,4-dione

C25H21BrN2O2 — CID 141136324

IUPAC1,3,6-tribenzyl-5-bromopyrimidine-2,4-dione
SMILESO=c1c(Br)c(Cc2ccccc2)n(Cc2ccccc2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C25H21BrN2O2/c26-23-22(16-19-10-4-1-5-11-19)27(17-20-12-6-2-7-13-20)25(30)28(24(23)29)18-21-14-8-3-9-15-21/h1-15H,16-18H2
InChIKeyZEUHTUYFAUQKDS-UHFFFAOYSA-N
MW461.36 g/mol
LogP4.46
Rot. Bonds6

About 1,3,6-tribenzyl-5-bromopyrimidine-2,4-dione

1,3,6-tribenzyl-5-bromopyrimidine-2,4-dione (PubChem CID 141136324) has the molecular formula C25H21BrN2O2 and a molecular weight of 461.36 g/mol. Its IUPAC name is 1,3,6-tribenzyl-5-bromopyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3,6-tribenzyl-5-bromopyrimidine-2,4-dione
PubChem CID141136324
Molecular FormulaC25H21BrN2O2
Molecular Weight461.36 g/mol
Exact Mass460.08
IUPAC Name1,3,6-tribenzyl-5-bromopyrimidine-2,4-dione
SMILESO=c1c(Br)c(Cc2ccccc2)n(Cc2ccccc2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C25H21BrN2O2/c26-23-22(16-19-10-4-1-5-11-19)27(17-20-12-6-2-7-13-20)25(30)28(24(23)29)18-21-14-8-3-9-15-21/h1-15H,16-18H2
InChIKeyZEUHTUYFAUQKDS-UHFFFAOYSA-N
XLogP4.46
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3,6-tribenzyl-5-bromopyrimidine-2,4-dione?
The IUPAC name of 1,3,6-tribenzyl-5-bromopyrimidine-2,4-dione (CID 141136324) is 1,3,6-tribenzyl-5-bromopyrimidine-2,4-dione.
What is the SMILES notation for 1,3,6-tribenzyl-5-bromopyrimidine-2,4-dione?
The canonical SMILES for 1,3,6-tribenzyl-5-bromopyrimidine-2,4-dione is O=c1c(Br)c(Cc2ccccc2)n(Cc2ccccc2)c(=O)n1Cc1ccccc1.
What is the InChIKey of 1,3,6-tribenzyl-5-bromopyrimidine-2,4-dione?
The InChIKey is ZEUHTUYFAUQKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O2/c26-23-22(16-19-10-4-1-5-11-19)27(17-20-12-6-2-7-13-20)25(30)28(24(23)29)18-21-14-8-3-9-15-21/h1-15H,16-18H2.
What are the key properties of 1,3,6-tribenzyl-5-bromopyrimidine-2,4-dione?
1,3,6-tribenzyl-5-bromopyrimidine-2,4-dione has a molecular weight of 461.36 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-tribenzyl-5-bromopyrimidine-2,4-dione is sourced from PubChem (CID 141136324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).