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

C10H6BrClFN3O2 — CID 103483617

IUPAC4-(2-amino-4-bromo-5-fluorophenoxy)-5-chloro-1H-pyrimidin-6-one
SMILESNc1cc(Br)c(F)cc1Oc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H6BrClFN3O2/c11-4-1-6(14)7(2-5(4)13)18-10-8(12)9(17)15-3-16-10/h1-3H,14H2,(H,15,16,17)
InChIKeyXEUSRTRMWBHUIZ-UHFFFAOYSA-N
MW334.53 g/mol
LogP2.70
Rot. Bonds2

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

4-(2-amino-4-bromo-5-fluorophenoxy)-5-chloro-1H-pyrimidin-6-one (PubChem CID 103483617) has the molecular formula C10H6BrClFN3O2 and a molecular weight of 334.53 g/mol. Its IUPAC name is 4-(2-amino-4-bromo-5-fluorophenoxy)-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-amino-4-bromo-5-fluorophenoxy)-5-chloro-1H-pyrimidin-6-one
PubChem CID103483617
Molecular FormulaC10H6BrClFN3O2
Molecular Weight334.53 g/mol
Exact Mass332.93
IUPAC Name4-(2-amino-4-bromo-5-fluorophenoxy)-5-chloro-1H-pyrimidin-6-one
SMILESNc1cc(Br)c(F)cc1Oc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H6BrClFN3O2/c11-4-1-6(14)7(2-5(4)13)18-10-8(12)9(17)15-3-16-10/h1-3H,14H2,(H,15,16,17)
InChIKeyXEUSRTRMWBHUIZ-UHFFFAOYSA-N
XLogP2.70
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-amino-4-bromo-5-fluorophenoxy)-5-chloro-1H-pyrimidin-6-one (CID 103483617) is 4-(2-amino-4-bromo-5-fluorophenoxy)-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-amino-4-bromo-5-fluorophenoxy)-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-amino-4-bromo-5-fluorophenoxy)-5-chloro-1H-pyrimidin-6-one is Nc1cc(Br)c(F)cc1Oc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-(2-amino-4-bromo-5-fluorophenoxy)-5-chloro-1H-pyrimidin-6-one?
The InChIKey is XEUSRTRMWBHUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClFN3O2/c11-4-1-6(14)7(2-5(4)13)18-10-8(12)9(17)15-3-16-10/h1-3H,14H2,(H,15,16,17).
What are the key properties of 4-(2-amino-4-bromo-5-fluorophenoxy)-5-chloro-1H-pyrimidin-6-one?
4-(2-amino-4-bromo-5-fluorophenoxy)-5-chloro-1H-pyrimidin-6-one has a molecular weight of 334.53 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-bromo-5-fluorophenoxy)-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 103483617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).