5-bromo-4-(2-methoxyethoxy)-1H-pyrimidin-6-one

C7H9BrN2O3 — CID 114676131

IUPAC5-bromo-4-(2-methoxyethoxy)-1H-pyrimidin-6-one
SMILESCOCCOc1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H9BrN2O3/c1-12-2-3-13-7-5(8)6(11)9-4-10-7/h4H,2-3H2,1H3,(H,9,10,11)
InChIKeySEFBSCKIOWXFGF-UHFFFAOYSA-N
MW249.06 g/mol
LogP0.56
Rot. Bonds4

About 5-bromo-4-(2-methoxyethoxy)-1H-pyrimidin-6-one

5-bromo-4-(2-methoxyethoxy)-1H-pyrimidin-6-one (PubChem CID 114676131) has the molecular formula C7H9BrN2O3 and a molecular weight of 249.06 g/mol. Its IUPAC name is 5-bromo-4-(2-methoxyethoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(2-methoxyethoxy)-1H-pyrimidin-6-one
PubChem CID114676131
Molecular FormulaC7H9BrN2O3
Molecular Weight249.06 g/mol
Exact Mass247.98
IUPAC Name5-bromo-4-(2-methoxyethoxy)-1H-pyrimidin-6-one
SMILESCOCCOc1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H9BrN2O3/c1-12-2-3-13-7-5(8)6(11)9-4-10-7/h4H,2-3H2,1H3,(H,9,10,11)
InChIKeySEFBSCKIOWXFGF-UHFFFAOYSA-N
XLogP0.56
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.06
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2-methoxyethoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(2-methoxyethoxy)-1H-pyrimidin-6-one (CID 114676131) is 5-bromo-4-(2-methoxyethoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(2-methoxyethoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(2-methoxyethoxy)-1H-pyrimidin-6-one is COCCOc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(2-methoxyethoxy)-1H-pyrimidin-6-one?
The InChIKey is SEFBSCKIOWXFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O3/c1-12-2-3-13-7-5(8)6(11)9-4-10-7/h4H,2-3H2,1H3,(H,9,10,11).
What are the key properties of 5-bromo-4-(2-methoxyethoxy)-1H-pyrimidin-6-one?
5-bromo-4-(2-methoxyethoxy)-1H-pyrimidin-6-one has a molecular weight of 249.06 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-methoxyethoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 114676131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).