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

C14H12F5N3O2 — CID 155319851

IUPAC5-fluoro-3-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one
SMILESCOc1nc(C)ccc1Cn1cnc(C(F)(F)C(F)F)c(F)c1=O
InChIInChI=1S/C14H12F5N3O2/c1-7-3-4-8(11(21-7)24-2)5-22-6-20-10(9(15)12(22)23)14(18,19)13(16)17/h3-4,6,13H,5H2,1-2H3
InChIKeyUBMVPYRPIMHDHP-UHFFFAOYSA-N
MW349.26 g/mol
LogP2.50
Rot. Bonds5

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

5-fluoro-3-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one (PubChem CID 155319851) has the molecular formula C14H12F5N3O2 and a molecular weight of 349.26 g/mol. Its IUPAC name is 5-fluoro-3-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-fluoro-3-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one
PubChem CID155319851
Molecular FormulaC14H12F5N3O2
Molecular Weight349.26 g/mol
Exact Mass349.08
IUPAC Name5-fluoro-3-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one
SMILESCOc1nc(C)ccc1Cn1cnc(C(F)(F)C(F)F)c(F)c1=O
InChIInChI=1S/C14H12F5N3O2/c1-7-3-4-8(11(21-7)24-2)5-22-6-20-10(9(15)12(22)23)14(18,19)13(16)17/h3-4,6,13H,5H2,1-2H3
InChIKeyUBMVPYRPIMHDHP-UHFFFAOYSA-N
XLogP2.50
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 52.50
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-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one?
The IUPAC name of 5-fluoro-3-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one (CID 155319851) is 5-fluoro-3-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 5-fluoro-3-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one?
The canonical SMILES for 5-fluoro-3-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one is COc1nc(C)ccc1Cn1cnc(C(F)(F)C(F)F)c(F)c1=O.
What is the InChIKey of 5-fluoro-3-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one?
The InChIKey is UBMVPYRPIMHDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F5N3O2/c1-7-3-4-8(11(21-7)24-2)5-22-6-20-10(9(15)12(22)23)14(18,19)13(16)17/h3-4,6,13H,5H2,1-2H3.
What are the key properties of 5-fluoro-3-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one?
5-fluoro-3-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one has a molecular weight of 349.26 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 155319851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).