5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one

C13H8F7N3O2 — CID 155328219

IUPAC5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one
SMILESCOc1ncc(F)cc1Cn1cnc(C(F)(F)C(F)(F)F)c(F)c1=O
InChIInChI=1S/C13H8F7N3O2/c1-25-10-6(2-7(14)3-21-10)4-23-5-22-9(8(15)11(23)24)12(16,17)13(18,19)20/h2-3,5H,4H2,1H3
InChIKeyTWYLSSTXONOJCY-UHFFFAOYSA-N
MW371.21 g/mol
LogP2.63
Rot. Bonds4

About 5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one

5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one (PubChem CID 155328219) has the molecular formula C13H8F7N3O2 and a molecular weight of 371.21 g/mol. Its IUPAC name is 5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one
PubChem CID155328219
Molecular FormulaC13H8F7N3O2
Molecular Weight371.21 g/mol
Exact Mass371.05
IUPAC Name5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one
SMILESCOc1ncc(F)cc1Cn1cnc(C(F)(F)C(F)(F)F)c(F)c1=O
InChIInChI=1S/C13H8F7N3O2/c1-25-10-6(2-7(14)3-21-10)4-23-5-22-9(8(15)11(23)24)12(16,17)13(18,19)20/h2-3,5H,4H2,1H3
InChIKeyTWYLSSTXONOJCY-UHFFFAOYSA-N
XLogP2.63
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one?
The IUPAC name of 5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one (CID 155328219) is 5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one?
The canonical SMILES for 5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one is COc1ncc(F)cc1Cn1cnc(C(F)(F)C(F)(F)F)c(F)c1=O.
What is the InChIKey of 5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one?
The InChIKey is TWYLSSTXONOJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F7N3O2/c1-25-10-6(2-7(14)3-21-10)4-23-5-22-9(8(15)11(23)24)12(16,17)13(18,19)20/h2-3,5H,4H2,1H3.
What are the key properties of 5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one?
5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one has a molecular weight of 371.21 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 155328219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).