4-(2-amino-4-bromo-5-fluorophenoxy)-5-methoxy-1H-pyrimidin-6-one

C11H9BrFN3O3 — CID 103483619

IUPAC4-(2-amino-4-bromo-5-fluorophenoxy)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(Oc2cc(F)c(Br)cc2N)nc[nH]c1=O
InChIInChI=1S/C11H9BrFN3O3/c1-18-9-10(17)15-4-16-11(9)19-8-3-6(13)5(12)2-7(8)14/h2-4H,14H2,1H3,(H,15,16,17)
InChIKeyJLIYNNQAWGSPNQ-UHFFFAOYSA-N
MW330.11 g/mol
LogP2.05
Rot. Bonds3

About 4-(2-amino-4-bromo-5-fluorophenoxy)-5-methoxy-1H-pyrimidin-6-one

4-(2-amino-4-bromo-5-fluorophenoxy)-5-methoxy-1H-pyrimidin-6-one (PubChem CID 103483619) has the molecular formula C11H9BrFN3O3 and a molecular weight of 330.11 g/mol. Its IUPAC name is 4-(2-amino-4-bromo-5-fluorophenoxy)-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-amino-4-bromo-5-fluorophenoxy)-5-methoxy-1H-pyrimidin-6-one
PubChem CID103483619
Molecular FormulaC11H9BrFN3O3
Molecular Weight330.11 g/mol
Exact Mass328.98
IUPAC Name4-(2-amino-4-bromo-5-fluorophenoxy)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(Oc2cc(F)c(Br)cc2N)nc[nH]c1=O
InChIInChI=1S/C11H9BrFN3O3/c1-18-9-10(17)15-4-16-11(9)19-8-3-6(13)5(12)2-7(8)14/h2-4H,14H2,1H3,(H,15,16,17)
InChIKeyJLIYNNQAWGSPNQ-UHFFFAOYSA-N
XLogP2.05
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.11
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-bromo-5-fluorophenoxy)-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-amino-4-bromo-5-fluorophenoxy)-5-methoxy-1H-pyrimidin-6-one (CID 103483619) is 4-(2-amino-4-bromo-5-fluorophenoxy)-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-amino-4-bromo-5-fluorophenoxy)-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-amino-4-bromo-5-fluorophenoxy)-5-methoxy-1H-pyrimidin-6-one is COc1c(Oc2cc(F)c(Br)cc2N)nc[nH]c1=O.
What is the InChIKey of 4-(2-amino-4-bromo-5-fluorophenoxy)-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is JLIYNNQAWGSPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3O3/c1-18-9-10(17)15-4-16-11(9)19-8-3-6(13)5(12)2-7(8)14/h2-4H,14H2,1H3,(H,15,16,17).
What are the key properties of 4-(2-amino-4-bromo-5-fluorophenoxy)-5-methoxy-1H-pyrimidin-6-one?
4-(2-amino-4-bromo-5-fluorophenoxy)-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 330.11 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-bromo-5-fluorophenoxy)-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 103483619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).