5-bromo-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione

C13H13BrN2O3 — CID 674162

IUPAC5-bromo-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione
SMILESCc1ccc(OCCn2cc(Br)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C13H13BrN2O3/c1-9-2-4-10(5-3-9)19-7-6-16-8-11(14)12(17)15-13(16)18/h2-5,8H,6-7H2,1H3,(H,15,17,18)
InChIKeyKJXSGARQJQEYOT-UHFFFAOYSA-N
MW325.16 g/mol
LogP1.69
Rot. Bonds4

About 5-bromo-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione

5-bromo-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione (PubChem CID 674162) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 5-bromo-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione
PubChem CID674162
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name5-bromo-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione
SMILESCc1ccc(OCCn2cc(Br)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C13H13BrN2O3/c1-9-2-4-10(5-3-9)19-7-6-16-8-11(14)12(17)15-13(16)18/h2-5,8H,6-7H2,1H3,(H,15,17,18)
InChIKeyKJXSGARQJQEYOT-UHFFFAOYSA-N
XLogP1.69
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione (CID 674162) is 5-bromo-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione is Cc1ccc(OCCn2cc(Br)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 5-bromo-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione?
The InChIKey is KJXSGARQJQEYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-9-2-4-10(5-3-9)19-7-6-16-8-11(14)12(17)15-13(16)18/h2-5,8H,6-7H2,1H3,(H,15,17,18).
What are the key properties of 5-bromo-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione?
5-bromo-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione has a molecular weight of 325.16 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(4-methylphenoxy)ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 674162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).