1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-fluoro-2-pyridinyl)ethanone

C17H11ClFN3O2 — CID 58318821

IUPAC1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-fluoro-2-pyridinyl)ethanone
SMILESO=C(Cc1cccc(F)n1)c1cc(Cl)cc(Oc2cncnc2)c1
InChIInChI=1S/C17H11ClFN3O2/c18-12-4-11(16(23)7-13-2-1-3-17(19)22-13)5-14(6-12)24-15-8-20-10-21-9-15/h1-6,8-10H,7H2
InChIKeyUQYCWMHXLPATSG-UHFFFAOYSA-N
MW343.75 g/mol
LogP3.88
Rot. Bonds5

About 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-fluoro-2-pyridinyl)ethanone

1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-fluoro-2-pyridinyl)ethanone (PubChem CID 58318821) has the molecular formula C17H11ClFN3O2 and a molecular weight of 343.75 g/mol. Its IUPAC name is 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-fluoro-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-fluoro-2-pyridinyl)ethanone
PubChem CID58318821
Molecular FormulaC17H11ClFN3O2
Molecular Weight343.75 g/mol
Exact Mass343.05
IUPAC Name1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-fluoro-2-pyridinyl)ethanone
SMILESO=C(Cc1cccc(F)n1)c1cc(Cl)cc(Oc2cncnc2)c1
InChIInChI=1S/C17H11ClFN3O2/c18-12-4-11(16(23)7-13-2-1-3-17(19)22-13)5-14(6-12)24-15-8-20-10-21-9-15/h1-6,8-10H,7H2
InChIKeyUQYCWMHXLPATSG-UHFFFAOYSA-N
XLogP3.88
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.75
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-fluoro-2-pyridinyl)ethanone?
The IUPAC name of 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-fluoro-2-pyridinyl)ethanone (CID 58318821) is 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-fluoro-2-pyridinyl)ethanone.
What is the SMILES notation for 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-fluoro-2-pyridinyl)ethanone?
The canonical SMILES for 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-fluoro-2-pyridinyl)ethanone is O=C(Cc1cccc(F)n1)c1cc(Cl)cc(Oc2cncnc2)c1.
What is the InChIKey of 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-fluoro-2-pyridinyl)ethanone?
The InChIKey is UQYCWMHXLPATSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN3O2/c18-12-4-11(16(23)7-13-2-1-3-17(19)22-13)5-14(6-12)24-15-8-20-10-21-9-15/h1-6,8-10H,7H2.
What are the key properties of 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-fluoro-2-pyridinyl)ethanone?
1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-fluoro-2-pyridinyl)ethanone has a molecular weight of 343.75 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-fluoro-2-pyridinyl)ethanone is sourced from PubChem (CID 58318821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).