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

C12H8F5N3O2 — CID 155321235

IUPAC5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCOc1ncc(F)cc1Cn1cnc(C(F)(F)F)c(F)c1=O
InChIInChI=1S/C12H8F5N3O2/c1-22-10-6(2-7(13)3-18-10)4-20-5-19-9(12(15,16)17)8(14)11(20)21/h2-3,5H,4H2,1H3
InChIKeyCYRIQBOTFMHHJG-UHFFFAOYSA-N
MW321.21 g/mol
LogP1.99
Rot. Bonds3

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

5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 155321235) has the molecular formula C12H8F5N3O2 and a molecular weight of 321.21 g/mol. Its IUPAC name is 5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID155321235
Molecular FormulaC12H8F5N3O2
Molecular Weight321.21 g/mol
Exact Mass321.05
IUPAC Name5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCOc1ncc(F)cc1Cn1cnc(C(F)(F)F)c(F)c1=O
InChIInChI=1S/C12H8F5N3O2/c1-22-10-6(2-7(13)3-18-10)4-20-5-19-9(12(15,16)17)8(14)11(20)21/h2-3,5H,4H2,1H3
InChIKeyCYRIQBOTFMHHJG-UHFFFAOYSA-N
XLogP1.99
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 155321235) is 5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one is COc1ncc(F)cc1Cn1cnc(C(F)(F)F)c(F)c1=O.
What is the InChIKey of 5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is CYRIQBOTFMHHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F5N3O2/c1-22-10-6(2-7(13)3-18-10)4-20-5-19-9(12(15,16)17)8(14)11(20)21/h2-3,5H,4H2,1H3.
What are the key properties of 5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one?
5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 321.21 g/mol, XLogP of 1.99, 3 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-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 155321235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).