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

C13H11F4N3O2 — CID 155726199

IUPAC6-(1,1-difluoroethyl)-5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrimidin-4-one
SMILESCOc1ncc(F)cc1Cn1cnc(C(C)(F)F)c(F)c1=O
InChIInChI=1S/C13H11F4N3O2/c1-13(16,17)10-9(15)12(21)20(6-19-10)5-7-3-8(14)4-18-11(7)22-2/h3-4,6H,5H2,1-2H3
InChIKeySAXGCDYVHOKJBY-UHFFFAOYSA-N
MW317.24 g/mol
LogP2.09
Rot. Bonds4

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

6-(1,1-difluoroethyl)-5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrimidin-4-one (PubChem CID 155726199) has the molecular formula C13H11F4N3O2 and a molecular weight of 317.24 g/mol. Its IUPAC name is 6-(1,1-difluoroethyl)-5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-(1,1-difluoroethyl)-5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrimidin-4-one
PubChem CID155726199
Molecular FormulaC13H11F4N3O2
Molecular Weight317.24 g/mol
Exact Mass317.08
IUPAC Name6-(1,1-difluoroethyl)-5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrimidin-4-one
SMILESCOc1ncc(F)cc1Cn1cnc(C(C)(F)F)c(F)c1=O
InChIInChI=1S/C13H11F4N3O2/c1-13(16,17)10-9(15)12(21)20(6-19-10)5-7-3-8(14)4-18-11(7)22-2/h3-4,6H,5H2,1-2H3
InChIKeySAXGCDYVHOKJBY-UHFFFAOYSA-N
XLogP2.09
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(1,1-difluoroethyl)-5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrimidin-4-one with MolForge

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Related Compounds

US12473289, Example 7-3
CID 156409457
(E)-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-N,N-dimethylprop-2-enamide
CID 73293118
5-Fluoro-1-[(6-methoxy-3-pyridinyl)methyl]pyridin-2-one
CID 91651678
3-[(2-Methoxypyridin-3-yl)methyl]-5,6-dimethylpyrimidin-4-one
CID 136535535
5-Chloro-6-(2-methoxypyridin-3-YL)-2-methylpyrimidin-4-OL
CID 137025373
N-[(2-methoxy-3-pyridinyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 37485168
N-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-N-phenylcyclopropanecarboxamide
CID 69483688
7-fluoro-2-(5-fluoro-6-methoxypyridin-3-yl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 89739520
2-(5-Fluoro-6-methoxy-3-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 89739601
7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-fluoro-6-methoxy-3-pyridinyl)pyrido[1,2-a]pyrimidin-4-one
CID 89740010
2-(5-fluoro-6-methoxy-3-pyridinyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 89740846
5-[2-[(5-Methyl-2-pyridinyl)oxy]ethyl]-1-(2,2,2-trifluoroethyl)pyridin-2-one
CID 90979929

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluoroethyl)-5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrimidin-4-one?
The IUPAC name of 6-(1,1-difluoroethyl)-5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrimidin-4-one (CID 155726199) is 6-(1,1-difluoroethyl)-5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-(1,1-difluoroethyl)-5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrimidin-4-one?
The canonical SMILES for 6-(1,1-difluoroethyl)-5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrimidin-4-one is COc1ncc(F)cc1Cn1cnc(C(C)(F)F)c(F)c1=O.
What is the InChIKey of 6-(1,1-difluoroethyl)-5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrimidin-4-one?
The InChIKey is SAXGCDYVHOKJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4N3O2/c1-13(16,17)10-9(15)12(21)20(6-19-10)5-7-3-8(14)4-18-11(7)22-2/h3-4,6H,5H2,1-2H3.
What are the key properties of 6-(1,1-difluoroethyl)-5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrimidin-4-one?
6-(1,1-difluoroethyl)-5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrimidin-4-one has a molecular weight of 317.24 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluoroethyl)-5-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 155726199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).