3-[2-(2,5-difluorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one

C14H12F2N2O3 — CID 79370478

IUPAC3-[2-(2,5-difluorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one
SMILESCOc1nc(C)cc(=O)n1CC(=O)c1cc(F)ccc1F
InChIInChI=1S/C14H12F2N2O3/c1-8-5-13(20)18(14(17-8)21-2)7-12(19)10-6-9(15)3-4-11(10)16/h3-6H,7H2,1-2H3
InChIKeyJPYHFWNBBQXKDA-UHFFFAOYSA-N
MW294.26 g/mol
LogP1.72
Rot. Bonds4

About 3-[2-(2,5-difluorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one

3-[2-(2,5-difluorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one (PubChem CID 79370478) has the molecular formula C14H12F2N2O3 and a molecular weight of 294.26 g/mol. Its IUPAC name is 3-[2-(2,5-difluorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2,5-difluorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one
PubChem CID79370478
Molecular FormulaC14H12F2N2O3
Molecular Weight294.26 g/mol
Exact Mass294.08
IUPAC Name3-[2-(2,5-difluorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one
SMILESCOc1nc(C)cc(=O)n1CC(=O)c1cc(F)ccc1F
InChIInChI=1S/C14H12F2N2O3/c1-8-5-13(20)18(14(17-8)21-2)7-12(19)10-6-9(15)3-4-11(10)16/h3-6H,7H2,1-2H3
InChIKeyJPYHFWNBBQXKDA-UHFFFAOYSA-N
XLogP1.72
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(4-chlorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one
CID 79374810
3-[3-(4-fluorophenyl)-3-oxopropyl]-2-methoxy-6-methylpyrimidin-4-one
CID 79370476
2-methoxy-6-methyl-3-phenacylpyrimidin-4-one
CID 79374029
3-(3,3-dimethyl-2-oxobutyl)-2-methoxy-6-methylpyrimidin-4-one
CID 79374027
2-[2-(2,5-difluorophenyl)-2-oxoethyl]-6-methylpyridazin-3-one
CID 62922686
3-[2-(2-fluorophenyl)-2-oxoethyl]-2,6-dimethylpyrimidin-4-one
CID 63768337
[2-fluoro-5-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid
CID 79370901
ethyl 4-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate
CID 79375094
2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-N-(4-methylphenyl)acetamide
CID 79370542
3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)propanoic acid
CID 79366215
ethyl 5-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-4-oxopentanoate
CID 103484799
3-[2-(3-fluoroanilino)ethyl]-2-methoxy-6-methylpyrimidin-4-one
CID 79374119

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-difluorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(2,5-difluorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one (CID 79370478) is 3-[2-(2,5-difluorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(2,5-difluorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(2,5-difluorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one is COc1nc(C)cc(=O)n1CC(=O)c1cc(F)ccc1F.
What is the InChIKey of 3-[2-(2,5-difluorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one?
The InChIKey is JPYHFWNBBQXKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O3/c1-8-5-13(20)18(14(17-8)21-2)7-12(19)10-6-9(15)3-4-11(10)16/h3-6H,7H2,1-2H3.
What are the key properties of 3-[2-(2,5-difluorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one?
3-[2-(2,5-difluorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one has a molecular weight of 294.26 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-difluorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one is sourced from PubChem (CID 79370478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).