5-bromo-1-(furan-3-ylmethyl)pyrimidine-2,4-dione

C9H7BrN2O3 — CID 83183488

IUPAC5-bromo-1-(furan-3-ylmethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccoc2)cc1Br
InChIInChI=1S/C9H7BrN2O3/c10-7-4-12(9(14)11-8(7)13)3-6-1-2-15-5-6/h1-2,4-5H,3H2,(H,11,13,14)
InChIKeyXAVYOPQIGTUMJD-UHFFFAOYSA-N
MW271.07 g/mol
LogP0.94
Rot. Bonds2

About 5-bromo-1-(furan-3-ylmethyl)pyrimidine-2,4-dione

5-bromo-1-(furan-3-ylmethyl)pyrimidine-2,4-dione (PubChem CID 83183488) has the molecular formula C9H7BrN2O3 and a molecular weight of 271.07 g/mol. Its IUPAC name is 5-bromo-1-(furan-3-ylmethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-(furan-3-ylmethyl)pyrimidine-2,4-dione
PubChem CID83183488
Molecular FormulaC9H7BrN2O3
Molecular Weight271.07 g/mol
Exact Mass269.96
IUPAC Name5-bromo-1-(furan-3-ylmethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccoc2)cc1Br
InChIInChI=1S/C9H7BrN2O3/c10-7-4-12(9(14)11-8(7)13)3-6-1-2-15-5-6/h1-2,4-5H,3H2,(H,11,13,14)
InChIKeyXAVYOPQIGTUMJD-UHFFFAOYSA-N
XLogP0.94
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.07
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(furan-3-ylmethyl)pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-(furan-3-ylmethyl)pyrimidine-2,4-dione (CID 83183488) is 5-bromo-1-(furan-3-ylmethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-(furan-3-ylmethyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-(furan-3-ylmethyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2ccoc2)cc1Br.
What is the InChIKey of 5-bromo-1-(furan-3-ylmethyl)pyrimidine-2,4-dione?
The InChIKey is XAVYOPQIGTUMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O3/c10-7-4-12(9(14)11-8(7)13)3-6-1-2-15-5-6/h1-2,4-5H,3H2,(H,11,13,14).
What are the key properties of 5-bromo-1-(furan-3-ylmethyl)pyrimidine-2,4-dione?
5-bromo-1-(furan-3-ylmethyl)pyrimidine-2,4-dione has a molecular weight of 271.07 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(furan-3-ylmethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 83183488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).