5-bromo-4-ethoxy-1H-pyrimidin-6-one

C6H7BrN2O2 — CID 114675915

IUPAC5-bromo-4-ethoxy-1H-pyrimidin-6-one
SMILESCCOc1nc[nH]c(=O)c1Br
InChIInChI=1S/C6H7BrN2O2/c1-2-11-6-4(7)5(10)8-3-9-6/h3H,2H2,1H3,(H,8,9,10)
InChIKeyYJIJGPNRKYFZNI-UHFFFAOYSA-N
MW219.04 g/mol
LogP0.93
Rot. Bonds2

About 5-bromo-4-ethoxy-1H-pyrimidin-6-one

5-bromo-4-ethoxy-1H-pyrimidin-6-one (PubChem CID 114675915) has the molecular formula C6H7BrN2O2 and a molecular weight of 219.04 g/mol. Its IUPAC name is 5-bromo-4-ethoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-ethoxy-1H-pyrimidin-6-one
PubChem CID114675915
Molecular FormulaC6H7BrN2O2
Molecular Weight219.04 g/mol
Exact Mass217.97
IUPAC Name5-bromo-4-ethoxy-1H-pyrimidin-6-one
SMILESCCOc1nc[nH]c(=O)c1Br
InChIInChI=1S/C6H7BrN2O2/c1-2-11-6-4(7)5(10)8-3-9-6/h3H,2H2,1H3,(H,8,9,10)
InChIKeyYJIJGPNRKYFZNI-UHFFFAOYSA-N
XLogP0.93
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.04
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-ethoxy-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-ethoxy-1H-pyrimidin-6-one (CID 114675915) is 5-bromo-4-ethoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-ethoxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-ethoxy-1H-pyrimidin-6-one is CCOc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-ethoxy-1H-pyrimidin-6-one?
The InChIKey is YJIJGPNRKYFZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O2/c1-2-11-6-4(7)5(10)8-3-9-6/h3H,2H2,1H3,(H,8,9,10).
What are the key properties of 5-bromo-4-ethoxy-1H-pyrimidin-6-one?
5-bromo-4-ethoxy-1H-pyrimidin-6-one has a molecular weight of 219.04 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-ethoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 114675915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).