3-[2-(3-fluoroanilino)ethyl]-2-methoxy-6-methylpyrimidin-4-one

C14H16FN3O2 — CID 79374119

IUPAC3-[2-(3-fluoroanilino)ethyl]-2-methoxy-6-methylpyrimidin-4-one
SMILESCOc1nc(C)cc(=O)n1CCNc1cccc(F)c1
InChIInChI=1S/C14H16FN3O2/c1-10-8-13(19)18(14(17-10)20-2)7-6-16-12-5-3-4-11(15)9-12/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyJXPPYKRJJMFOSN-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.81
Rot. Bonds5

About 3-[2-(3-fluoroanilino)ethyl]-2-methoxy-6-methylpyrimidin-4-one

3-[2-(3-fluoroanilino)ethyl]-2-methoxy-6-methylpyrimidin-4-one (PubChem CID 79374119) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-[2-(3-fluoroanilino)ethyl]-2-methoxy-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(3-fluoroanilino)ethyl]-2-methoxy-6-methylpyrimidin-4-one
PubChem CID79374119
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name3-[2-(3-fluoroanilino)ethyl]-2-methoxy-6-methylpyrimidin-4-one
SMILESCOc1nc(C)cc(=O)n1CCNc1cccc(F)c1
InChIInChI=1S/C14H16FN3O2/c1-10-8-13(19)18(14(17-10)20-2)7-6-16-12-5-3-4-11(15)9-12/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyJXPPYKRJJMFOSN-UHFFFAOYSA-N
XLogP1.81
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-6-methyl-3-[2-(prop-2-enylamino)ethyl]pyrimidin-4-one
CID 79374762
2-methoxy-6-methyl-3-[2-(3-methylbutylamino)ethyl]pyrimidin-4-one
CID 79374334
3-[3-(4-fluorophenyl)-3-oxopropyl]-2-methoxy-6-methylpyrimidin-4-one
CID 79370476
2-methoxy-3-[2-(2-methoxyphenoxy)ethyl]-6-methylpyrimidin-4-one
CID 79370736
3-[2-(3-ethoxypropylamino)ethyl]-2-methoxy-6-methylpyrimidin-4-one
CID 79374487
3-[2-(2,5-difluorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one
CID 79370478
3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)propanoic acid
CID 79366215
2-methoxy-6-methyl-3-(2-pyridin-2-ylethyl)pyrimidin-4-one
CID 79375277
3-[(3-bromophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one
CID 79374323
2-methoxy-6-methyl-3-phenacylpyrimidin-4-one
CID 79374029
3-(3-azidopropyl)-2-methoxy-6-methylpyrimidin-4-one
CID 79374885
2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)acetonitrile
CID 79367231

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluoroanilino)ethyl]-2-methoxy-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(3-fluoroanilino)ethyl]-2-methoxy-6-methylpyrimidin-4-one (CID 79374119) is 3-[2-(3-fluoroanilino)ethyl]-2-methoxy-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(3-fluoroanilino)ethyl]-2-methoxy-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(3-fluoroanilino)ethyl]-2-methoxy-6-methylpyrimidin-4-one is COc1nc(C)cc(=O)n1CCNc1cccc(F)c1.
What is the InChIKey of 3-[2-(3-fluoroanilino)ethyl]-2-methoxy-6-methylpyrimidin-4-one?
The InChIKey is JXPPYKRJJMFOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-10-8-13(19)18(14(17-10)20-2)7-6-16-12-5-3-4-11(15)9-12/h3-5,8-9,16H,6-7H2,1-2H3.
What are the key properties of 3-[2-(3-fluoroanilino)ethyl]-2-methoxy-6-methylpyrimidin-4-one?
3-[2-(3-fluoroanilino)ethyl]-2-methoxy-6-methylpyrimidin-4-one has a molecular weight of 277.30 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluoroanilino)ethyl]-2-methoxy-6-methylpyrimidin-4-one is sourced from PubChem (CID 79374119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).